Daily Papers

Diffusion Probabilistic Models (DPMs) are generative models showing competitive performance in various domains, including image synthesis and 3D point cloud generation. Sampling from pre-trained DPMs involves multiple neural function evaluations (NFEs) to transform Gaussian noise samples into images, resulting in higher computational costs compared to single-step generative models such as GANs or VAEs. Therefore, reducing the number of NFEs while preserving generation quality is crucial. To address this, we propose LD3, a lightweight framework designed to learn the optimal time discretization for sampling. LD3 can be combined with various samplers and consistently improves generation quality without having to retrain resource-intensive neural networks. We demonstrate analytically and empirically that LD3 improves sampling efficiency with much less computational overhead. We evaluate our method with extensive experiments on 7 pre-trained models, covering unconditional and conditional sampling in both pixel-space and latent-space DPMs. We achieve FIDs of 2.38 (10 NFE), and 2.27 (10 NFE) on unconditional CIFAR10 and AFHQv2 in 5-10 minutes of training. LD3 offers an efficient approach to sampling from pre-trained diffusion models. Code is available at https://github.com/vinhsuhi/LD3.

We formulate a hierarchical rectified flow to model data distributions. It hierarchically couples multiple ordinary differential equations (ODEs) and defines a time-differentiable stochastic process that generates a data distribution from a known source distribution. Each ODE resembles the ODE that is solved in a classic rectified flow, but differs in its domain, i.e., location, velocity, acceleration, etc. Unlike the classic rectified flow formulation, which formulates a single ODE in the location domain and only captures the expected velocity field (sufficient to capture a multi-modal data distribution), the hierarchical rectified flow formulation models the multi-modal random velocity field, acceleration field, etc., in their entirety. This more faithful modeling of the random velocity field enables integration paths to intersect when the underlying ODE is solved during data generation. Intersecting paths in turn lead to integration trajectories that are more straight than those obtained in the classic rectified flow formulation, where integration paths cannot intersect. This leads to modeling of data distributions with fewer neural function evaluations. We empirically verify this on synthetic 1D and 2D data as well as MNIST, CIFAR-10, and ImageNet-32 data. Our code is available at: https://riccizz.github.io/HRF/.

Diffusion models have shown impressive results in generating high-quality conditional samples using guidance techniques such as Classifier-Free Guidance (CFG). However, existing methods often require additional training or neural function evaluations (NFEs), making them incompatible with guidance-distilled models. Also, they rely on heuristic approaches that need identifying target layers. In this work, we propose a novel and efficient method, termed PLADIS, which boosts pre-trained models (U-Net/Transformer) by leveraging sparse attention. Specifically, we extrapolate query-key correlations using softmax and its sparse counterpart in the cross-attention layer during inference, without requiring extra training or NFEs. By leveraging the noise robustness of sparse attention, our PLADIS unleashes the latent potential of text-to-image diffusion models, enabling them to excel in areas where they once struggled with newfound effectiveness. It integrates seamlessly with guidance techniques, including guidance-distilled models. Extensive experiments show notable improvements in text alignment and human preference, offering a highly efficient and universally applicable solution.

Sampling from the posterior distribution poses a major computational challenge in solving inverse problems using latent diffusion models. Common methods rely on Tweedie's first-order moments, which are known to induce a quality-limiting bias. Existing second-order approximations are impractical due to prohibitive computational costs, making standard reverse diffusion processes intractable for posterior sampling. This paper introduces Second-order Tweedie sampler from Surrogate Loss (STSL), a novel sampler that offers efficiency comparable to first-order Tweedie with a tractable reverse process using second-order approximation. Our theoretical results reveal that the second-order approximation is lower bounded by our surrogate loss that only requires O(1) compute using the trace of the Hessian, and by the lower bound we derive a new drift term to make the reverse process tractable. Our method surpasses SoTA solvers PSLD and P2L, achieving 4X and 8X reduction in neural function evaluations, respectively, while notably enhancing sampling quality on FFHQ, ImageNet, and COCO benchmarks. In addition, we show STSL extends to text-guided image editing and addresses residual distortions present from corrupted images in leading text-guided image editing methods. To our best knowledge, this is the first work to offer an efficient second-order approximation in solving inverse problems using latent diffusion and editing real-world images with corruptions.

A popular approach to sample a diffusion-based generative model is to solve an ordinary differential equation (ODE). In existing samplers, the coefficients of the ODE solvers are pre-determined by the ODE formulation, the reverse discrete timesteps, and the employed ODE methods. In this paper, we consider accelerating several popular ODE-based sampling processes (including EDM, DDIM, and DPM-Solver) by optimizing certain coefficients via improved integration approximation (IIA). We propose to minimize, for each time step, a mean squared error (MSE) function with respect to the selected coefficients. The MSE is constructed by applying the original ODE solver for a set of fine-grained timesteps, which in principle provides a more accurate integration approximation in predicting the next diffusion state. The proposed IIA technique does not require any change of a pre-trained model, and only introduces a very small computational overhead for solving a number of quadratic optimization problems. Extensive experiments show that considerably better FID scores can be achieved by using IIA-EDM, IIA-DDIM, and IIA-DPM-Solver than the original counterparts when the neural function evaluation (NFE) is small (i.e., less than 25).

Computational imaging methods increasingly rely on powerful generative diffusion models to tackle challenging image restoration tasks. In particular, state-of-the-art zero-shot image inverse solvers leverage distilled text-to-image latent diffusion models (LDMs) to achieve unprecedented accuracy and perceptual quality with high computational efficiency. However, extending these advances to high-definition video restoration remains a significant challenge, due to the need to recover fine spatial detail while capturing subtle temporal dependencies. Consequently, methods that naively apply image-based LDM priors on a frame-by-frame basis often result in temporally inconsistent reconstructions. We address this challenge by leveraging recent advances in Video Consistency Models (VCMs), which distill video latent diffusion models into fast generators that explicitly capture temporal causality. Building on this foundation, we propose LVTINO, the first zero-shot or plug-and-play inverse solver for high definition video restoration with priors encoded by VCMs. Our conditioning mechanism bypasses the need for automatic differentiation and achieves state-of-the-art video reconstruction quality with only a few neural function evaluations, while ensuring strong measurement consistency and smooth temporal transitions across frames. Extensive experiments on a diverse set of video inverse problems show significant perceptual improvements over current state-of-the-art methods that apply image LDMs frame by frame, establishing a new benchmark in both reconstruction fidelity and computational efficiency.

While classifier-free guidance (CFG) is essential for conditional diffusion models, it doubles the number of neural function evaluations (NFEs) per inference step. To mitigate this inefficiency, we introduce adapter guidance distillation (AGD), a novel approach that simulates CFG in a single forward pass. AGD leverages lightweight adapters to approximate CFG, effectively doubling the sampling speed while maintaining or even improving sample quality. Unlike prior guidance distillation methods that tune the entire model, AGD keeps the base model frozen and only trains minimal additional parameters (sim2%) to significantly reduce the resource requirement of the distillation phase. Additionally, this approach preserves the original model weights and enables the adapters to be seamlessly combined with other checkpoints derived from the same base model. We also address a key mismatch between training and inference in existing guidance distillation methods by training on CFG-guided trajectories instead of standard diffusion trajectories. Through extensive experiments, we show that AGD achieves comparable or superior FID to CFG across multiple architectures with only half the NFEs. Notably, our method enables the distillation of large models (sim2.6B parameters) on a single consumer GPU with 24 GB of VRAM, making it more accessible than previous approaches that require multiple high-end GPUs. We will publicly release the implementation of our method.

This paper presents a comprehensive study on the role of Classifier-Free Guidance (CFG) in text-conditioned diffusion models from the perspective of inference efficiency. In particular, we relax the default choice of applying CFG in all diffusion steps and instead search for efficient guidance policies. We formulate the discovery of such policies in the differentiable Neural Architecture Search framework. Our findings suggest that the denoising steps proposed by CFG become increasingly aligned with simple conditional steps, which renders the extra neural network evaluation of CFG redundant, especially in the second half of the denoising process. Building upon this insight, we propose "Adaptive Guidance" (AG), an efficient variant of CFG, that adaptively omits network evaluations when the denoising process displays convergence. Our experiments demonstrate that AG preserves CFG's image quality while reducing computation by 25%. Thus, AG constitutes a plug-and-play alternative to Guidance Distillation, achieving 50% of the speed-ups of the latter while being training-free and retaining the capacity to handle negative prompts. Finally, we uncover further redundancies of CFG in the first half of the diffusion process, showing that entire neural function evaluations can be replaced by simple affine transformations of past score estimates. This method, termed LinearAG, offers even cheaper inference at the cost of deviating from the baseline model. Our findings provide insights into the efficiency of the conditional denoising process that contribute to more practical and swift deployment of text-conditioned diffusion models.

While diffusion models have made remarkable progress in image generation, their outputs can still appear unrealistic and lack fine details, especially when using fewer number of neural function evaluations (NFEs) or lower guidance scales. To address this issue, we propose a novel momentum-based sampling technique, termed history-guided sampling (HiGS), which enhances quality and efficiency of diffusion sampling by integrating recent model predictions into each inference step. Specifically, HiGS leverages the difference between the current prediction and a weighted average of past predictions to steer the sampling process toward more realistic outputs with better details and structure. Our approach introduces practically no additional computation and integrates seamlessly into existing diffusion frameworks, requiring neither extra training nor fine-tuning. Extensive experiments show that HiGS consistently improves image quality across diverse models and architectures and under varying sampling budgets and guidance scales. Moreover, using a pretrained SiT model, HiGS achieves a new state-of-the-art FID of 1.61 for unguided ImageNet generation at 256times256 with only 30 sampling steps (instead of the standard 250). We thus present HiGS as a plug-and-play enhancement to standard diffusion sampling that enables faster generation with higher fidelity.

The remarkable success of diffusion and flow-matching models has ignited a surge of works on adapting them at test time for controlled generation tasks. Examples range from image editing to restoration, compression and personalization. However, due to the iterative nature of the sampling process in those models, it is computationally impractical to use gradient-based optimization to directly control the image generated at the end of the process. As a result, existing methods typically resort to manipulating each timestep separately. Here we introduce FlowOpt - a zero-order (gradient-free) optimization framework that treats the entire flow process as a black box, enabling optimization through the whole sampling path without backpropagation through the model. Our method is both highly efficient and allows users to monitor the intermediate optimization results and perform early stopping if desired. We prove a sufficient condition on FlowOpt's step-size, under which convergence to the global optimum is guaranteed. We further show how to empirically estimate this upper bound so as to choose an appropriate step-size. We demonstrate how FlowOpt can be used for image editing, showcasing two options: (i) inversion (determining the initial noise that generates a given image), and (ii) directly steering the edited image to be similar to the source image while conforming to a target text prompt. In both cases, FlowOpt achieves state-of-the-art results while using roughly the same number of neural function evaluations (NFEs) as existing methods. Code and examples are available on the project's webpage.

Diffusion models are the current state-of-the-art in image generation, synthesizing high-quality images by breaking down the generation process into many fine-grained denoising steps. Despite their good performance, diffusion models are computationally expensive, requiring many neural function evaluations (NFEs). In this work, we propose an anytime diffusion-based method that can generate viable images when stopped at arbitrary times before completion. Using existing pretrained diffusion models, we show that the generation scheme can be recomposed as two nested diffusion processes, enabling fast iterative refinement of a generated image. We use this Nested Diffusion approach to peek into the generation process and enable flexible scheduling based on the instantaneous preference of the user. In experiments on ImageNet and Stable Diffusion-based text-to-image generation, we show, both qualitatively and quantitatively, that our method's intermediate generation quality greatly exceeds that of the original diffusion model, while the final slow generation result remains comparable.

Plug-and-play Image Restoration (IR) has been widely recognized as a flexible and interpretable method for solving various inverse problems by utilizing any off-the-shelf denoiser as the implicit image prior. However, most existing methods focus on discriminative Gaussian denoisers. Although diffusion models have shown impressive performance for high-quality image synthesis, their potential to serve as a generative denoiser prior to the plug-and-play IR methods remains to be further explored. While several other attempts have been made to adopt diffusion models for image restoration, they either fail to achieve satisfactory results or typically require an unacceptable number of Neural Function Evaluations (NFEs) during inference. This paper proposes DiffPIR, which integrates the traditional plug-and-play method into the diffusion sampling framework. Compared to plug-and-play IR methods that rely on discriminative Gaussian denoisers, DiffPIR is expected to inherit the generative ability of diffusion models. Experimental results on three representative IR tasks, including super-resolution, image deblurring, and inpainting, demonstrate that DiffPIR achieves state-of-the-art performance on both the FFHQ and ImageNet datasets in terms of reconstruction faithfulness and perceptual quality with no more than 100 NFEs. The source code is available at {https://github.com/yuanzhi-zhu/DiffPIR}

Diffusion and flow-matching models achieve remarkable generative performance but at the cost of many sampling steps, this slows inference and limits applicability to time-critical tasks. The ReFlow procedure can accelerate sampling by straightening generation trajectories. However, ReFlow is an iterative procedure, typically requiring training on simulated data, and results in reduced sample quality. To mitigate sample deterioration, we examine the design space of ReFlow and highlight potential pitfalls in prior heuristic practices. We then propose seven improvements for training dynamics, learning and inference, which are verified with thorough ablation studies on CIFAR10 32 times 32, AFHQv2 64 times 64, and FFHQ 64 times 64. Combining all our techniques, we achieve state-of-the-art FID scores (without / with guidance, resp.) for fast generation via neural ODEs: 2.23 / 1.98 on CIFAR10, 2.30 / 1.91 on AFHQv2, 2.84 / 2.67 on FFHQ, and 3.49 / 1.74 on ImageNet-64, all with merely 9 neural function evaluations.

Implicit layer deep learning techniques, like Neural Differential Equations, have become an important modeling framework due to their ability to adapt to new problems automatically. Training a neural differential equation is effectively a search over a space of plausible dynamical systems. However, controlling the computational cost for these models is difficult since it relies on the number of steps the adaptive solver takes. Most prior works have used higher-order methods to reduce prediction timings while greatly increasing training time or reducing both training and prediction timings by relying on specific training algorithms, which are harder to use as a drop-in replacement due to strict requirements on automatic differentiation. In this manuscript, we use internal cost heuristics of adaptive differential equation solvers at stochastic time points to guide the training toward learning a dynamical system that is easier to integrate. We "close the black-box" and allow the use of our method with any adjoint technique for gradient calculations of the differential equation solution. We perform experimental studies to compare our method to global regularization to show that we attain similar performance numbers without compromising the flexibility of implementation on ordinary differential equations (ODEs) and stochastic differential equations (SDEs). We develop two sampling strategies to trade off between performance and training time. Our method reduces the number of function evaluations to 0.556-0.733x and accelerates predictions by 1.3-2x.

This study proposes a hybrid deep-learning-metaheuristic framework with a bi-level architecture for road network design problems (NDPs). We train a graph neural network (GNN) to approximate the solution of the user equilibrium (UE) traffic assignment problem and use inferences made by the trained model to calculate fitness function evaluations of a genetic algorithm (GA) to approximate solutions for NDPs. Using three test networks, two NDP variants and an exact solver as benchmark, we show that on average, our proposed framework can provide solutions within 1.5% gap of the best results in less than 0.5% of the time used by the exact solution procedure. Our framework can be utilized within an expert system for infrastructure planning to determine the best infrastructure planning and management decisions under different scenarios. Given the flexibility of the framework, it can easily be adapted to many other decision problems that can be modeled as bi-level problems on graphs. Moreover, we foreseen interesting future research directions, thus we also put forward a brief research agenda for this topic. The key observation from our research that can shape future research is that the fitness function evaluation time using the inferences made by the GNN model was in the order of milliseconds, which points to an opportunity and a need for novel heuristics that 1) can cope well with noisy fitness function values provided by deep learning models, and 2) can use the significantly enlarged efficiency of the evaluation step to explore the search space effectively (rather than efficiently). This opens a new avenue for a modern class of metaheuristics that are crafted for use with AI-powered predictors.

The core challenge of high-dimensional and expensive black-box optimization (BBO) is how to obtain better performance faster with little function evaluation cost. The essence of the problem is how to design an efficient optimization strategy tailored to the target task. This paper designs a powerful optimization framework to automatically learn the optimization strategies from the target or cheap surrogate task without human intervention. However, current methods are weak for this due to poor representation of optimization strategy. To achieve this, 1) drawing on the mechanism of genetic algorithm, we propose a deep neural network framework called B2Opt, which has a stronger representation of optimization strategies based on survival of the fittest; 2) B2Opt can utilize the cheap surrogate functions of the target task to guide the design of the efficient optimization strategies. Compared to the state-of-the-art BBO baselines, B2Opt can achieve multiple orders of magnitude performance improvement with less function evaluation cost. We validate our proposal on high-dimensional synthetic functions and two real-world applications. We also find that deep B2Opt performs better than shallow ones.

Diffusion models (DMs) have established themselves as the state-of-the-art generative modeling approach in the visual domain and beyond. A crucial drawback of DMs is their slow sampling speed, relying on many sequential function evaluations through large neural networks. Sampling from DMs can be seen as solving a differential equation through a discretized set of noise levels known as the sampling schedule. While past works primarily focused on deriving efficient solvers, little attention has been given to finding optimal sampling schedules, and the entire literature relies on hand-crafted heuristics. In this work, for the first time, we propose a general and principled approach to optimizing the sampling schedules of DMs for high-quality outputs, called Align Your Steps. We leverage methods from stochastic calculus and find optimal schedules specific to different solvers, trained DMs and datasets. We evaluate our novel approach on several image, video as well as 2D toy data synthesis benchmarks, using a variety of different samplers, and observe that our optimized schedules outperform previous hand-crafted schedules in almost all experiments. Our method demonstrates the untapped potential of sampling schedule optimization, especially in the few-step synthesis regime.

Diffusion models (DMs) demonstrate potent image generation capabilities in various generative modeling tasks. Nevertheless, their primary limitation lies in slow sampling speed, requiring hundreds or thousands of sequential function evaluations through large neural networks to generate high-quality images. Sampling from DMs can be seen alternatively as solving corresponding stochastic differential equations (SDEs) or ordinary differential equations (ODEs). In this work, we formulate the sampling process as an extended reverse-time SDE (ER SDE), unifying prior explorations into ODEs and SDEs. Leveraging the semi-linear structure of ER SDE solutions, we offer exact solutions and arbitrarily high-order approximate solutions for VP SDE and VE SDE, respectively. Based on the solution space of the ER SDE, we yield mathematical insights elucidating the superior performance of ODE solvers over SDE solvers in terms of fast sampling. Additionally, we unveil that VP SDE solvers stand on par with their VE SDE counterparts. Finally, we devise fast and training-free samplers, ER-SDE-Solvers, achieving state-of-the-art performance across all stochastic samplers. Experimental results demonstrate achieving 3.45 FID in 20 function evaluations and 2.24 FID in 50 function evaluations on the ImageNet 64times64 dataset.

Diffusion probabilistic models (DPMs) are emerging powerful generative models. Despite their high-quality generation performance, DPMs still suffer from their slow sampling as they generally need hundreds or thousands of sequential function evaluations (steps) of large neural networks to draw a sample. Sampling from DPMs can be viewed alternatively as solving the corresponding diffusion ordinary differential equations (ODEs). In this work, we propose an exact formulation of the solution of diffusion ODEs. The formulation analytically computes the linear part of the solution, rather than leaving all terms to black-box ODE solvers as adopted in previous works. By applying change-of-variable, the solution can be equivalently simplified to an exponentially weighted integral of the neural network. Based on our formulation, we propose DPM-Solver, a fast dedicated high-order solver for diffusion ODEs with the convergence order guarantee. DPM-Solver is suitable for both discrete-time and continuous-time DPMs without any further training. Experimental results show that DPM-Solver can generate high-quality samples in only 10 to 20 function evaluations on various datasets. We achieve 4.70 FID in 10 function evaluations and 2.87 FID in 20 function evaluations on the CIFAR10 dataset, and a 4sim 16times speedup compared with previous state-of-the-art training-free samplers on various datasets.

Sequence-to-sequence neural network models for generation of conversational responses tend to generate safe, commonplace responses (e.g., "I don't know") regardless of the input. We suggest that the traditional objective function, i.e., the likelihood of output (response) given input (message) is unsuited to response generation tasks. Instead we propose using Maximum Mutual Information (MMI) as the objective function in neural models. Experimental results demonstrate that the proposed MMI models produce more diverse, interesting, and appropriate responses, yielding substantive gains in BLEU scores on two conversational datasets and in human evaluations.

We study the effect of mini-batching on the loss landscape of deep neural networks using spiked, field-dependent random matrix theory. We demonstrate that the magnitude of the extremal values of the batch Hessian are larger than those of the empirical Hessian. We also derive similar results for the Generalised Gauss-Newton matrix approximation of the Hessian. As a consequence of our theorems we derive an analytical expressions for the maximal learning rates as a function of batch size, informing practical training regimens for both stochastic gradient descent (linear scaling) and adaptive algorithms, such as Adam (square root scaling), for smooth, non-convex deep neural networks. Whilst the linear scaling for stochastic gradient descent has been derived under more restrictive conditions, which we generalise, the square root scaling rule for adaptive optimisers is, to our knowledge, completely novel. %For stochastic second-order methods and adaptive methods, we derive that the minimal damping coefficient is proportional to the ratio of the learning rate to batch size. We validate our claims on the VGG/WideResNet architectures on the CIFAR-100 and ImageNet datasets. Based on our investigations of the sub-sampled Hessian we develop a stochastic Lanczos quadrature based on the fly learning rate and momentum learner, which avoids the need for expensive multiple evaluations for these key hyper-parameters and shows good preliminary results on the Pre-Residual Architecure for CIFAR-100.

The widely used ReLU is favored for its hardware efficiency, {as the implementation at inference is a one bit sign case,} yet suffers from issues such as the ``dying ReLU'' problem, where during training, neurons fail to activate and constantly remain at zero, as highlighted by Lu et al. Traditional approaches to mitigate this issue often introduce more complex and less hardware-friendly activation functions. In this work, we propose a Hysteresis Rectified Linear Unit (HeLU), an efficient activation function designed to address the ``dying ReLU'' problem with minimal complexity. Unlike traditional activation functions with fixed thresholds for training and inference, HeLU employs a variable threshold that refines the backpropagation. This refined mechanism allows simpler activation functions to achieve competitive performance comparable to their more complex counterparts without introducing unnecessary complexity or requiring inductive biases. Empirical evaluations demonstrate that HeLU enhances model generalization across diverse datasets, offering a promising solution for efficient and effective inference suitable for a wide range of neural network architectures.

We have developed a novel activation function, named the Cauchy Activation Function. This function is derived from the Cauchy Integral Theorem in complex analysis and is specifically tailored for problems requiring high precision. This innovation has led to the creation of a new class of neural networks, which we call (Comple)XNet, or simply XNet. We will demonstrate that XNet is particularly effective for high-dimensional challenges such as image classification and solving Partial Differential Equations (PDEs). Our evaluations show that XNet significantly outperforms established benchmarks like MNIST and CIFAR-10 in computer vision, and offers substantial advantages over Physics-Informed Neural Networks (PINNs) in both low-dimensional and high-dimensional PDE scenarios.

This work presents a novel objective function for the unsupervised training of neural network sentence encoders. It exploits signals from paragraph-level discourse coherence to train these models to understand text. Our objective is purely discriminative, allowing us to train models many times faster than was possible under prior methods, and it yields models which perform well in extrinsic evaluations.

Existing large-scale video generation models are computationally intensive, preventing adoption in real-time and interactive applications. In this work, we propose autoregressive adversarial post-training (AAPT) to transform a pre-trained latent video diffusion model into a real-time, interactive video generator. Our model autoregressively generates a latent frame at a time using a single neural function evaluation (1NFE). The model can stream the result to the user in real time and receive interactive responses as controls to generate the next latent frame. Unlike existing approaches, our method explores adversarial training as an effective paradigm for autoregressive generation. This not only allows us to design an architecture that is more efficient for one-step generation while fully utilizing the KV cache, but also enables training the model in a student-forcing manner that proves to be effective in reducing error accumulation during long video generation. Our experiments demonstrate that our 8B model achieves real-time, 24fps, streaming video generation at 736x416 resolution on a single H100, or 1280x720 on 8xH100 up to a minute long (1440 frames). Visit our research website at https://seaweed-apt.com/2

Neural networks have proven to be a highly effective tool for solving complex problems in many areas of life. Recently, their importance and practical usability have further been reinforced with the advent of deep learning. One of the important conditions for the success of neural networks is the choice of an appropriate activation function introducing non-linearity into the model. Many types of these functions have been proposed in the literature in the past, but there is no single comprehensive source containing their exhaustive overview. The absence of this overview, even in our experience, leads to redundancy and the unintentional rediscovery of already existing activation functions. To bridge this gap, our paper presents an extensive survey involving 400 activation functions, which is several times larger in scale than previous surveys. Our comprehensive compilation also references these surveys; however, its main goal is to provide the most comprehensive overview and systematization of previously published activation functions with links to their original sources. The secondary aim is to update the current understanding of this family of functions.

Measuring the quality of responses generated by LLMs is a challenging task, particularly when it comes to evaluating whether the response is aligned with human preference. A novel approach involves using the LLM itself to make evaluation and stabilizing the results through multiple independent evaluations, similar to a single-layer narrow LLM network. This network consists of a fixed number of neurons, with each neuron being the same LLM. In this paper, we draw upon the extensive research on deep neural networks to explore whether deeper and wider networks can lead to fairer evaluations. Specifically, inspired by the observation that different neurons in a neural network are responsible for detecting different concepts, we first adaptively generate as many neuron roles as possible for each evaluation sample. Each perspective corresponds to the role of a specific LLM neuron in the first layer. In subsequent layers, we follow the idea that higher layers in deep networks are responsible for more comprehensive features, each layer receives representations from all neurons in the previous layer, integrating the locally learned evaluation information to obtain a more comprehensive evaluation result. Interestingly, this network design resembles the process of academic paper reviewing. To validate the effectiveness of our method, we construct the largest and most diverse English evaluation benchmark LLMEval^2 for LLM evaluators, comprising 15 tasks, 8 abilities, and 2,553 samples. Experimental results demonstrate that a wider network (involving many reviewers) with 2 layers (one round of discussion) performs the best, improving kappa correlation coefficient from 0.28 to 0.34. We also leverage WideDeep to aid in the assessment of Chinese LLMs, which has accelerated the evaluation time by 4.6 times, resulting in a 60% cost saving. WideDeep achieves a remarkable 93% agreement level among humans.

For many evaluation metrics commonly used as benchmarks for unconditional image generation, trivially memorizing the training set attains a better score than models which are considered state-of-the-art; we consider this problematic. We clarify a necessary condition for an evaluation metric not to behave this way: estimating the function must require a large sample from the model. In search of such a metric, we turn to neural network divergences (NNDs), which are defined in terms of a neural network trained to distinguish between distributions. The resulting benchmarks cannot be "won" by training set memorization, while still being perceptually correlated and computable only from samples. We survey past work on using NNDs for evaluation and implement an example black-box metric based on these ideas. Through experimental validation we show that it can effectively measure diversity, sample quality, and generalization.

A wide range of scientific problems, such as those described by continuous-time dynamical systems and partial differential equations (PDEs), are naturally formulated on function spaces. While function spaces are typically infinite-dimensional, deep learning has predominantly advanced through applications in computer vision and natural language processing that focus on mappings between finite-dimensional spaces. Such fundamental disparities in the nature of the data have limited neural networks from achieving a comparable level of success in scientific applications as seen in other fields. Neural operators are a principled way to generalize neural networks to mappings between function spaces, offering a pathway to replicate deep learning's transformative impact on scientific problems. For instance, neural operators can learn solution operators for entire classes of PDEs, e.g., physical systems with different boundary conditions, coefficient functions, and geometries. A key factor in deep learning's success has been the careful engineering of neural architectures through extensive empirical testing. Translating these neural architectures into neural operators allows operator learning to enjoy these same empirical optimizations. However, prior neural operator architectures have often been introduced as standalone models, not directly derived as extensions of existing neural network architectures. In this paper, we identify and distill the key principles for constructing practical implementations of mappings between infinite-dimensional function spaces. Using these principles, we propose a recipe for converting several popular neural architectures into neural operators with minimal modifications. This paper aims to guide practitioners through this process and details the steps to make neural operators work in practice. Our code can be found at https://github.com/neuraloperator/NNs-to-NOs

Labeling neural network submodules with human-legible descriptions is useful for many downstream tasks: such descriptions can surface failures, guide interventions, and perhaps even explain important model behaviors. To date, most mechanistic descriptions of trained networks have involved small models, narrowly delimited phenomena, and large amounts of human labor. Labeling all human-interpretable sub-computations in models of increasing size and complexity will almost certainly require tools that can generate and validate descriptions automatically. Recently, techniques that use learned models in-the-loop for labeling have begun to gain traction, but methods for evaluating their efficacy are limited and ad-hoc. How should we validate and compare open-ended labeling tools? This paper introduces FIND (Function INterpretation and Description), a benchmark suite for evaluating the building blocks of automated interpretability methods. FIND contains functions that resemble components of trained neural networks, and accompanying descriptions of the kind we seek to generate. The functions are procedurally constructed across textual and numeric domains, and involve a range of real-world complexities, including noise, composition, approximation, and bias. We evaluate new and existing methods that use language models (LMs) to produce code-based and language descriptions of function behavior. We find that an off-the-shelf LM augmented with only black-box access to functions can sometimes infer their structure, acting as a scientist by forming hypotheses, proposing experiments, and updating descriptions in light of new data. However, LM-based descriptions tend to capture global function behavior and miss local corruptions. These results show that FIND will be useful for characterizing the performance of more sophisticated interpretability methods before they are applied to real-world models.

Interpreting individual neurons or directions in activations space is an important component of mechanistic interpretability. As such, many algorithms have been proposed to automatically produce neuron explanations, but it is often not clear how reliable these explanations are, or which methods produce the best explanations. This can be measured via crowd-sourced evaluations, but they can often be noisy and expensive, leading to unreliable results. In this paper, we carefully analyze the evaluation pipeline and develop a cost-effective and highly accurate crowdsourced evaluation strategy. In contrast to previous human studies that only rate whether the explanation matches the most highly activating inputs, we estimate whether the explanation describes neuron activations across all inputs. To estimate this effectively, we introduce a novel application of importance sampling to determine which inputs are the most valuable to show to raters, leading to around 30x cost reduction compared to uniform sampling. We also analyze the label noise present in crowd-sourced evaluations and propose a Bayesian method to aggregate multiple ratings leading to a further ~5x reduction in number of ratings required for the same accuracy. Finally, we use these methods to conduct a large-scale study comparing the quality of neuron explanations produced by the most popular methods for two different vision models.

Disassembly is a crucial yet challenging step in binary analysis. While emerging neural disassemblers show promise for efficiency and accuracy, they frequently generate outputs violating fundamental structural constraints, which significantly compromise their practical usability. To address this critical problem, we regularize the disassembly solution space by formalizing and applying key structural constraints based on post-dominance relations. This approach systematically detects widespread errors in existing neural disassemblers' outputs. These errors often originate from models' limited context modeling and instruction-level decoding that neglect global structural integrity. We introduce Tady, a novel neural disassembler featuring an improved model architecture and a dedicated post-processing algorithm, specifically engineered to address these deficiencies. Comprehensive evaluations on diverse binaries demonstrate that Tady effectively eliminates structural constraint violations and functions with high efficiency, while maintaining instruction-level accuracy.

Large language models (LLMs) garner significant attention for their unprecedented performance, leading to an increasing number of researches evaluating LLMs. However, these evaluation benchmarks are limited to assessing the instruction-following capabilities, overlooking the fundamental abilities that emerge during the pre-training stage. Previous subjective evaluation methods mainly reply on scoring by API models. However, in the absence of references, large models have shown limited ability to discern subtle differences. To bridge the gap, we propose F-Eval, a bilingual evaluation benchmark to evaluate the fundamental abilities, including expression, commonsense and logic. The tasks in F-Eval include multi-choice objective tasks, open-ended objective tasks, reference-based subjective tasks and reference-free subjective tasks. For reference-free subjective tasks, we devise new evaluation methods, serving as alternatives to scoring by API models. We conduct evaluations on 13 advanced LLMs. Results show that our evaluation methods show higher correlation coefficients and larger distinction than other evaluators. Additionally, we discuss the influence of different model sizes, dimensions, and normalization methods. We anticipate that F-Eval will facilitate the study of LLMs' fundamental abilities.

The inspiral, merger, and ringdown of Massive Black Hole Binaries (MBHBs) is one the main sources of Gravitational Waves (GWs) for the future Laser Interferometer Space Antenna (LISA), an ESA-led mission in the implementation phase. It is expected that LISA will detect these systems throughout the entire observable universe. Robust and efficient data analysis algorithms are necessary to detect and estimate physical parameters for these systems. In this work, we explore the application of Sequential Neural Likelihood, a simulation-based inference algorithm, to detect and characterize MBHB GW signals in synthetic LISA data. We describe in detail the different elements of the method, their performance and possible alternatives that can be used to enhance the performance. Instead of sampling from the conventional likelihood function, which requires a forward simulation for each evaluation, this method constructs a surrogate likelihood that is ultimately described by a neural network trained from a dataset of simulations of the MBHB signals and noise. One important advantage of this method is that, given that the likelihood is independent of the priors, we can iteratively train models that target specific observations in a fraction of the time and computational cost that other traditional and machine learning-based strategies would require. Because of the iterative nature of the method, we are able to train models to obtain qualitatively similar posteriors with less than 2\% of the simulator calls that Markov Chain Monte Carlo methods would require. We compare these posteriors with those obtained from Markov Chain Monte Carlo techniques and discuss the differences that appear, in particular in relation with the important role that data compression has in the modular implementation of the method that we present. We also discuss different strategies to improve the performance of the algorithms.

Recent advancements in both representation learning and function learning have demonstrated substantial promise across diverse domains of artificial intelligence. However, the effective integration of these paradigms poses a significant challenge, particularly in cases where users must manually decide whether to apply a representation learning or function learning model based on dataset characteristics. To address this issue, we introduce MLP-KAN, a unified method designed to eliminate the need for manual model selection. By integrating Multi-Layer Perceptrons (MLPs) for representation learning and Kolmogorov-Arnold Networks (KANs) for function learning within a Mixture-of-Experts (MoE) architecture, MLP-KAN dynamically adapts to the specific characteristics of the task at hand, ensuring optimal performance. Embedded within a transformer-based framework, our work achieves remarkable results on four widely-used datasets across diverse domains. Extensive experimental evaluation demonstrates its superior versatility, delivering competitive performance across both deep representation and function learning tasks. These findings highlight the potential of MLP-KAN to simplify the model selection process, offering a comprehensive, adaptable solution across various domains. Our code and weights are available at https://github.com/DLYuanGod/MLP-KAN.

We present a unified representation of the most popular neural network activation functions. Adopting Mittag-Leffler functions of fractional calculus, we propose a flexible and compact functional form that is able to interpolate between various activation functions and mitigate common problems in training neural networks such as vanishing and exploding gradients. The presented gated representation extends the scope of fixed-shape activation functions to their adaptive counterparts whose shape can be learnt from the training data. The derivatives of the proposed functional form can also be expressed in terms of Mittag-Leffler functions making it a suitable candidate for gradient-based backpropagation algorithms. By training multiple neural networks of different complexities on various datasets with different sizes, we demonstrate that adopting a unified gated representation of activation functions offers a promising and affordable alternative to individual built-in implementations of activation functions in conventional machine learning frameworks.

Automated scoring engines are increasingly being used to score the free-form text responses that students give to questions. Such engines are not designed to appropriately deal with responses that a human reader would find alarming such as those that indicate an intention to self-harm or harm others, responses that allude to drug abuse or sexual abuse or any response that would elicit concern for the student writing the response. Our neural network models have been designed to help identify these anomalous responses from a large collection of typical responses that students give. The responses identified by the neural network can be assessed for urgency, severity, and validity more quickly by a team of reviewers than otherwise possible. Given the anomalous nature of these types of responses, our goal is to maximize the chance of flagging these responses for review given the constraint that only a fixed percentage of responses can viably be assessed by a team of reviewers.

This paper considers the Pointer Value Retrieval (PVR) benchmark introduced in [ZRKB21], where a 'reasoning' function acts on a string of digits to produce the label. More generally, the paper considers the learning of logical functions with gradient descent (GD) on neural networks. It is first shown that in order to learn logical functions with gradient descent on symmetric neural networks, the generalization error can be lower-bounded in terms of the noise-stability of the target function, supporting a conjecture made in [ZRKB21]. It is then shown that in the distribution shift setting, when the data withholding corresponds to freezing a single feature (referred to as canonical holdout), the generalization error of gradient descent admits a tight characterization in terms of the Boolean influence for several relevant architectures. This is shown on linear models and supported experimentally on other models such as MLPs and Transformers. In particular, this puts forward the hypothesis that for such architectures and for learning logical functions such as PVR functions, GD tends to have an implicit bias towards low-degree representations, which in turn gives the Boolean influence for the generalization error under quadratic loss.

Why do brains have inhibitory connections? Why do deep networks have negative weights? We propose an answer from the perspective of representation capacity. We believe representing functions is the primary role of both (i) the brain in natural intelligence, and (ii) deep networks in artificial intelligence. Our answer to why there are inhibitory/negative weights is: to learn more functions. We prove that, in the absence of negative weights, neural networks with non-decreasing activation functions are not universal approximators. While this may be an intuitive result to some, to the best of our knowledge, there is no formal theory, in either machine learning or neuroscience, that demonstrates why negative weights are crucial in the context of representation capacity. Further, we provide insights on the geometric properties of the representation space that non-negative deep networks cannot represent. We expect these insights will yield a deeper understanding of more sophisticated inductive priors imposed on the distribution of weights that lead to more efficient biological and machine learning.

The choice of activation function plays a critical role in neural networks, yet most architectures still rely on fixed, uniform activation functions across all neurons. We introduce SmartMixed, a two-phase training strategy that allows networks to learn optimal per-neuron activation functions while preserving computational efficiency at inference. In the first phase, neurons adaptively select from a pool of candidate activation functions (ReLU, Sigmoid, Tanh, Leaky ReLU, ELU, SELU) using a differentiable hard-mixture mechanism. In the second phase, each neuron's activation function is fixed according to the learned selection, resulting in a computationally efficient network that supports continued training with optimized vectorized operations. We evaluate SmartMixed on the MNIST dataset using feedforward neural networks of varying depths. The analysis shows that neurons in different layers exhibit distinct preferences for activation functions, providing insights into the functional diversity within neural architectures.

Neural architecture search (NAS) automates the design process of high-performing architectures, but remains bottlenecked by expensive performance evaluation. Most existing studies that achieve faster evaluation are mostly tied to cell-based search spaces and graph encodings tailored to those individual search spaces, limiting their flexibility and scalability when applied to more expressive search spaces. In this work, we aim to close the gap of individual search space restrictions and search space dependent network representations. We present ONNX-Bench, a benchmark consisting of a collection of neural networks in a unified format based on ONNX files. ONNX-Bench includes all open-source NAS-bench-based neural networks, resulting in a total size of more than 600k {architecture, accuracy} pairs. This benchmark allows creating a shared neural network representation, ONNX-Net, able to represent any neural architecture using natural language descriptions acting as an input to a performance predictor. This text-based encoding can accommodate arbitrary layer types, operation parameters, and heterogeneous topologies, enabling a single surrogate to generalise across all neural architectures rather than being confined to cell-based search spaces. Experiments show strong zero-shot performance across disparate search spaces using only a small amount of pretraining samples, enabling the unprecedented ability to evaluate any neural network architecture instantly.

The multilayer perceptron (MLP), a fundamental paradigm in current artificial intelligence, is widely applied in fields such as computer vision and natural language processing. However, the recently proposed Kolmogorov-Arnold Network (KAN), based on nonlinear additive connections, has been proven to achieve performance comparable to MLPs with significantly fewer parameters. Despite this potential, the use of a single activation function space results in reduced performance of KAN and related works across different tasks. To address this issue, we propose an activation space Selectable KAN (S-KAN). S-KAN employs an adaptive strategy to choose the possible activation mode for data at each feedforward KAN node. Our approach outperforms baseline methods in seven representative function fitting tasks and significantly surpasses MLP methods with the same level of parameters. Furthermore, we extend the structure of S-KAN and propose an activation space selectable Convolutional KAN (S-ConvKAN), which achieves leading results on four general image classification datasets. Our method mitigates the performance variability of the original KAN across different tasks and demonstrates through extensive experiments that feedforward KANs with selectable activations can achieve or even exceed the performance of MLP-based methods. This work contributes to the understanding of the data-centric design of new AI paradigms and provides a foundational reference for innovations in KAN-based network architectures.

We propose the Gaussian Error Linear Unit (GELU), a high-performing neural network activation function. The GELU activation function is xPhi(x), where Phi(x) the standard Gaussian cumulative distribution function. The GELU nonlinearity weights inputs by their value, rather than gates inputs by their sign as in ReLUs (x1_{x>0}). We perform an empirical evaluation of the GELU nonlinearity against the ReLU and ELU activations and find performance improvements across all considered computer vision, natural language processing, and speech tasks.

We investigate the learning of implicit neural representation (INR) using an overparameterized multilayer perceptron (MLP) via a novel nonparametric teaching perspective. The latter offers an efficient example selection framework for teaching nonparametrically defined (viz. non-closed-form) target functions, such as image functions defined by 2D grids of pixels. To address the costly training of INRs, we propose a paradigm called Implicit Neural Teaching (INT) that treats INR learning as a nonparametric teaching problem, where the given signal being fitted serves as the target function. The teacher then selects signal fragments for iterative training of the MLP to achieve fast convergence. By establishing a connection between MLP evolution through parameter-based gradient descent and that of function evolution through functional gradient descent in nonparametric teaching, we show for the first time that teaching an overparameterized MLP is consistent with teaching a nonparametric learner. This new discovery readily permits a convenient drop-in of nonparametric teaching algorithms to broadly enhance INR training efficiency, demonstrating 30%+ training time savings across various input modalities.

The training process of neural networks usually optimize weights and bias parameters of linear transformations, while nonlinear activation functions are pre-specified and fixed. This work develops a systematic approach to constructing matrix activation functions whose entries are generalized from ReLU. The activation is based on matrix-vector multiplications using only scalar multiplications and comparisons. The proposed activation functions depend on parameters that are trained along with the weights and bias vectors. Neural networks based on this approach are simple and efficient and are shown to be robust in numerical experiments.

Recent findings suggest that consecutive layers of neural networks with the ReLU activation function fold the input space during the learning process. While many works hint at this phenomenon, an approach to quantify the folding was only recently proposed by means of a space folding measure based on Hamming distance in the ReLU activation space. We generalize this measure to a wider class of activation functions through introduction of equivalence classes of input data, analyse its mathematical and computational properties and come up with an efficient sampling strategy for its implementation. Moreover, it has been observed that space folding values increase with network depth when the generalization error is low, but decrease when the error increases. This underpins that learned symmetries in the data manifold (e.g., invariance under reflection) become visible in terms of space folds, contributing to the network's generalization capacity. Inspired by these findings, we outline a novel regularization scheme that encourages the network to seek solutions characterized by higher folding values.

Language models often exhibit undesirable behavior, e.g., generating toxic or gender-biased text. In the case of neural language models, an encoding of the undesirable behavior is often present in the model's representations. Thus, one natural (and common) approach to prevent the model from exhibiting undesirable behavior is to steer the model's representations in a manner that reduces the probability of it generating undesirable text. This paper investigates the formal and empirical properties of steering functions, i.e., transformation of the neural language model's representations that alter its behavior. First, we derive two optimal, in the least-squares sense, affine steering functions under different constraints. Our theory provides justification for existing approaches and offers a novel, improved steering approach. Second, we offer a series of experiments that demonstrate the empirical effectiveness of the methods in mitigating bias and reducing toxic generation.

We present methodology for using dynamic evaluation to improve neural sequence models. Models are adapted to recent history via a gradient descent based mechanism, causing them to assign higher probabilities to re-occurring sequential patterns. Dynamic evaluation outperforms existing adaptation approaches in our comparisons. Dynamic evaluation improves the state-of-the-art word-level perplexities on the Penn Treebank and WikiText-2 datasets to 51.1 and 44.3 respectively, and the state-of-the-art character-level cross-entropies on the text8 and Hutter Prize datasets to 1.19 bits/char and 1.08 bits/char respectively.

We interpret the function of individual neurons in CLIP by automatically describing them using text. Analyzing the direct effects (i.e. the flow from a neuron through the residual stream to the output) or the indirect effects (overall contribution) fails to capture the neurons' function in CLIP. Therefore, we present the "second-order lens", analyzing the effect flowing from a neuron through the later attention heads, directly to the output. We find that these effects are highly selective: for each neuron, the effect is significant for <2% of the images. Moreover, each effect can be approximated by a single direction in the text-image space of CLIP. We describe neurons by decomposing these directions into sparse sets of text representations. The sets reveal polysemantic behavior - each neuron corresponds to multiple, often unrelated, concepts (e.g. ships and cars). Exploiting this neuron polysemy, we mass-produce "semantic" adversarial examples by generating images with concepts spuriously correlated to the incorrect class. Additionally, we use the second-order effects for zero-shot segmentation and attribute discovery in images. Our results indicate that a scalable understanding of neurons can be used for model deception and for introducing new model capabilities.

There has been an increase of interest in code search using natural language. Assessing the performance of such code search models can be difficult without a readily available evaluation suite. In this paper, we present an evaluation dataset consisting of natural language query and code snippet pairs, with the hope that future work in this area can use this dataset as a common benchmark. We also provide the results of two code search models ([1] and [6]) from recent work. The evaluation dataset is available at https://github.com/facebookresearch/Neural-Code-Search-Evaluation-Dataset

Many evaluation metrics can be used to assess the performance of models in binary classification tasks. However, most of them are derived from a confusion matrix in a non-differentiable form, making it very difficult to generate a differentiable loss function that could directly optimize them. The lack of solutions to bridge this challenge not only hinders our ability to solve difficult tasks, such as imbalanced learning, but also requires the deployment of computationally expensive hyperparameter search processes in model selection. In this paper, we propose a general-purpose approach that transforms any confusion matrix-based metric into a loss function, AnyLoss, that is available in optimization processes. To this end, we use an approximation function to make a confusion matrix represented in a differentiable form, and this approach enables any confusion matrix-based metric to be directly used as a loss function. The mechanism of the approximation function is provided to ensure its operability and the differentiability of our loss functions is proved by suggesting their derivatives. We conduct extensive experiments under diverse neural networks with many datasets, and we demonstrate their general availability to target any confusion matrix-based metrics. Our method, especially, shows outstanding achievements in dealing with imbalanced datasets, and its competitive learning speed, compared to multiple baseline models, underscores its efficiency.

Kolmogorov-Arnold Networks (KANs) have inspired numerous works exploring their applications across a wide range of scientific problems, with the potential to replace Multilayer Perceptrons (MLPs). While many KANs are designed using basis and polynomial functions, such as B-splines, ReLU-KAN utilizes a combination of ReLU functions to mimic the structure of B-splines and take advantage of ReLU's speed. However, ReLU-KAN is not built for multiple inputs, and its limitations stem from ReLU's handling of negative values, which can restrict feature extraction. To address these issues, we introduce Activation Function-Based Kolmogorov-Arnold Networks (AF-KAN), expanding ReLU-KAN with various activations and their function combinations. This novel KAN also incorporates parameter reduction methods, primarily attention mechanisms and data normalization, to enhance performance on image classification datasets. We explore different activation functions, function combinations, grid sizes, and spline orders to validate the effectiveness of AF-KAN and determine its optimal configuration. In the experiments, AF-KAN significantly outperforms MLP, ReLU-KAN, and other KANs with the same parameter count. It also remains competitive even when using fewer than 6 to 10 times the parameters while maintaining the same network structure. However, AF-KAN requires a longer training time and consumes more FLOPs. The repository for this work is available at https://github.com/hoangthangta/All-KAN.

The development of large language models (LLMs) depends on trustworthy evaluation. However, most current evaluations rely on public benchmarks, which are prone to data contamination issues that significantly compromise fairness. Previous researches have focused on constructing dynamic benchmarks to address contamination. However, continuously building new benchmarks is costly and cyclical. In this work, we aim to tackle contamination by analyzing the mechanisms of contaminated models themselves. Through our experiments, we discover that the overestimation of contaminated models is likely due to parameters acquiring shortcut solutions in training. We further propose a novel method for identifying shortcut neurons through comparative and causal analysis. Building on this, we introduce an evaluation method called shortcut neuron patching to suppress shortcut neurons. Experiments validate the effectiveness of our approach in mitigating contamination. Additionally, our evaluation results exhibit a strong linear correlation with MixEval, a recently released trustworthy benchmark, achieving a Spearman coefficient (rho) exceeding 0.95. This high correlation indicates that our method closely reveals true capabilities of the models and is trustworthy. We conduct further experiments to demonstrate the generalizability of our method across various benchmarks and hyperparameter settings. Code: https://github.com/GaryStack/Trustworthy-Evaluation

In this work, we propose a concise neural operator architecture for operator learning. Drawing an analogy with a conventional fully connected neural network, we define the neural operator as follows: the output of the i-th neuron in a nonlinear operator layer is defined by mathcal O_i(u) = sigmaleft( sum_j mathcal W_{ij} u + mathcal B_{ij}right). Here, mathcal W_{ij} denotes the bounded linear operator connecting j-th input neuron to i-th output neuron, and the bias mathcal B_{ij} takes the form of a function rather than a scalar. Given its new universal approximation property, the efficient parameterization of the bounded linear operators between two neurons (Banach spaces) plays a critical role. As a result, we introduce MgNO, utilizing multigrid structures to parameterize these linear operators between neurons. This approach offers both mathematical rigor and practical expressivity. Additionally, MgNO obviates the need for conventional lifting and projecting operators typically required in previous neural operators. Moreover, it seamlessly accommodates diverse boundary conditions. Our empirical observations reveal that MgNO exhibits superior ease of training compared to other CNN-based models, while also displaying a reduced susceptibility to overfitting when contrasted with spectral-type neural operators. We demonstrate the efficiency and accuracy of our method with consistently state-of-the-art performance on different types of partial differential equations (PDEs).

Neural Module Networks, originally proposed for the task of visual question answering, are a class of neural network architectures that involve human-specified neural modules, each designed for a specific form of reasoning. In current formulations of such networks only the parameters of the neural modules and/or the order of their execution is learned. In this work, we further expand this approach and also learn the underlying internal structure of modules in terms of the ordering and combination of simple and elementary arithmetic operators. Our results show that one is indeed able to simultaneously learn both internal module structure and module sequencing without extra supervisory signals for module execution sequencing. With this approach, we report performance comparable to models using hand-designed modules.

Despite their widespread success, the application of deep neural networks to functional data remains scarce today. The infinite dimensionality of functional data means standard learning algorithms can be applied only after appropriate dimension reduction, typically achieved via basis expansions. Currently, these bases are chosen a priori without the information for the task at hand and thus may not be effective for the designated task. We instead propose to adaptively learn these bases in an end-to-end fashion. We introduce neural networks that employ a new Basis Layer whose hidden units are each basis functions themselves implemented as a micro neural network. Our architecture learns to apply parsimonious dimension reduction to functional inputs that focuses only on information relevant to the target rather than irrelevant variation in the input function. Across numerous classification/regression tasks with functional data, our method empirically outperforms other types of neural networks, and we prove that our approach is statistically consistent with low generalization error. Code is available at: https://github.com/jwyyy/AdaFNN.

While neural networks are used for classification tasks across domains, a long-standing open problem in machine learning is determining whether neural networks trained using standard procedures are optimal for classification, i.e., whether such models minimize the probability of misclassification for arbitrary data distributions. In this work, we identify and construct an explicit set of neural network classifiers that achieve optimality. Since effective neural networks in practice are typically both wide and deep, we analyze infinitely wide networks that are also infinitely deep. In particular, using the recent connection between infinitely wide neural networks and Neural Tangent Kernels, we provide explicit activation functions that can be used to construct networks that achieve optimality. Interestingly, these activation functions are simple and easy to implement, yet differ from commonly used activations such as ReLU or sigmoid. More generally, we create a taxonomy of infinitely wide and deep networks and show that these models implement one of three well-known classifiers depending on the activation function used: (1) 1-nearest neighbor (model predictions are given by the label of the nearest training example); (2) majority vote (model predictions are given by the label of the class with greatest representation in the training set); or (3) singular kernel classifiers (a set of classifiers containing those that achieve optimality). Our results highlight the benefit of using deep networks for classification tasks, in contrast to regression tasks, where excessive depth is harmful.

Neural networks have shown tremendous growth in recent years to solve numerous problems. Various types of neural networks have been introduced to deal with different types of problems. However, the main goal of any neural network is to transform the non-linearly separable input data into more linearly separable abstract features using a hierarchy of layers. These layers are combinations of linear and nonlinear functions. The most popular and common non-linearity layers are activation functions (AFs), such as Logistic Sigmoid, Tanh, ReLU, ELU, Swish and Mish. In this paper, a comprehensive overview and survey is presented for AFs in neural networks for deep learning. Different classes of AFs such as Logistic Sigmoid and Tanh based, ReLU based, ELU based, and Learning based are covered. Several characteristics of AFs such as output range, monotonicity, and smoothness are also pointed out. A performance comparison is also performed among 18 state-of-the-art AFs with different networks on different types of data. The insights of AFs are presented to benefit the researchers for doing further research and practitioners to select among different choices. The code used for experimental comparison is released at: https://github.com/shivram1987/ActivationFunctions.

Interpreting the inner function of neural networks is crucial for the trustworthy development and deployment of these black-box models. Prior interpretability methods focus on correlation-based measures to attribute model decisions to individual examples. However, these measures are susceptible to noise and spurious correlations encoded in the model during the training phase (e.g., biased inputs, model overfitting, or misspecification). Moreover, this process has proven to result in noisy and unstable attributions that prevent any transparent understanding of the model's behavior. In this paper, we develop a robust interventional-based method grounded by causal analysis to capture cause-effect mechanisms in pre-trained neural networks and their relation to the prediction. Our novel approach relies on path interventions to infer the causal mechanisms within hidden layers and isolate relevant and necessary information (to model prediction), avoiding noisy ones. The result is task-specific causal explanatory graphs that can audit model behavior and express the actual causes underlying its performance. We apply our method to vision models trained on classification tasks. On image classification tasks, we provide extensive quantitative experiments to show that our approach can capture more stable and faithful explanations than standard attribution-based methods. Furthermore, the underlying causal graphs reveal the neural interactions in the model, making it a valuable tool in other applications (e.g., model repair).

Previous literature offers limited clues on how to learn a periodic function using modern neural networks. We start with a study of the extrapolation properties of neural networks; we prove and demonstrate experimentally that the standard activations functions, such as ReLU, tanh, sigmoid, along with their variants, all fail to learn to extrapolate simple periodic functions. We hypothesize that this is due to their lack of a "periodic" inductive bias. As a fix of this problem, we propose a new activation, namely, x + sin^2(x), which achieves the desired periodic inductive bias to learn a periodic function while maintaining a favorable optimization property of the ReLU-based activations. Experimentally, we apply the proposed method to temperature and financial data prediction.

The performance of deep network learning strongly depends on the choice of the non-linear activation function associated with each neuron. However, deciding on the best activation is non-trivial, and the choice depends on the architecture, hyper-parameters, and even on the dataset. Typically these activations are fixed by hand before training. Here, we demonstrate how to eliminate the reliance on first picking fixed activation functions by using flexible parametric rational functions instead. The resulting Pad\'e Activation Units (PAUs) can both approximate common activation functions and also learn new ones while providing compact representations. Our empirical evidence shows that end-to-end learning deep networks with PAUs can increase the predictive performance. Moreover, PAUs pave the way to approximations with provable robustness. https://github.com/ml-research/pau

Neurosymbolic (NeSy) frameworks combine neural representations and learning with symbolic representations and reasoning. Combining the reasoning capacities, explainability, and interpretability of symbolic processing with the flexibility and power of neural computing allows us to solve complex problems with more reliability while being data-efficient. However, this recently growing topic poses a challenge to developers with its learning curve, lack of user-friendly tools, libraries, and unifying frameworks. In this paper, we characterize the technical facets of existing NeSy frameworks, such as the symbolic representation language, integration with neural models, and the underlying algorithms. A majority of the NeSy research focuses on algorithms instead of providing generic frameworks for declarative problem specification to leverage problem solving. To highlight the key aspects of Neurosymbolic modeling, we showcase three generic NeSy frameworks - DeepProbLog, Scallop, and DomiKnowS. We identify the challenges within each facet that lay the foundation for identifying the expressivity of each framework in solving a variety of problems. Building on this foundation, we aim to spark transformative action and encourage the community to rethink this problem in novel ways.

Neural networks excel as function approximators, but their complexity often obscures the types of functions they learn, making it difficult to explain their behavior. To address this, the linearity score lambda(f) is introduced, a simple and interpretable diagnostic that quantifies how well a regression network's output can be mimicked by a linear model. Defined as the R^2 value between the network's predictions and those of a trained linear surrogate, lambda(f) measures linear decodability: the extent to which the network's behavior aligns with a structurally simple model. This framework is evaluated on both synthetic and real-world datasets, using dataset-specific networks and surrogates. High lambda(f) scores reliably indicate alignment with the network's outputs; however, they do not guarantee accuracy with respect to the ground truth. These results highlight the risk of using surrogate fidelity as a proxy for model understanding, especially in high-stakes regression tasks.

Note: This paper describes an older version of DeepLIFT. See https://arxiv.org/abs/1704.02685 for the newer version. Original abstract follows: The purported "black box" nature of neural networks is a barrier to adoption in applications where interpretability is essential. Here we present DeepLIFT (Learning Important FeaTures), an efficient and effective method for computing importance scores in a neural network. DeepLIFT compares the activation of each neuron to its 'reference activation' and assigns contribution scores according to the difference. We apply DeepLIFT to models trained on natural images and genomic data, and show significant advantages over gradient-based methods.

Due to the high computational demands executing a rigorous comparison between hyperparameter optimization (HPO) methods is often cumbersome. The goal of this paper is to facilitate a better empirical evaluation of HPO methods by providing benchmarks that are cheap to evaluate, but still represent realistic use cases. We believe these benchmarks provide an easy and efficient way to conduct reproducible experiments for neural hyperparameter search. Our benchmarks consist of a large grid of configurations of a feed forward neural network on four different regression datasets including architectural hyperparameters and hyperparameters concerning the training pipeline. Based on this data, we performed an in-depth analysis to gain a better understanding of the properties of the optimization problem, as well as of the importance of different types of hyperparameters. Second, we exhaustively compared various different state-of-the-art methods from the hyperparameter optimization literature on these benchmarks in terms of performance and robustness.

In the artificial neuron, I replace the dot product with the weighted Lehmer mean, which may emulate different cases of a generalized mean. The single neuron instance is replaced by a multiplet of neurons which have the same averaging weights. A group of outputs feed forward, in lieu of the single scalar. The generalization parameter is typically set to a different value for each neuron in the multiplet. I further extend the concept to a multiplet taken from the Gini mean. Derivatives with respect to the weight parameters and with respect to the two generalization parameters are given. Some properties of the network are investigated, showing the capacity to emulate the classical exclusive-or problem organically in two layers and perform some multiplication and division. The network can instantiate truncated power series and variants, which can be used to approximate different functions, provided that parameters are constrained. Moreover, a mean case slope score is derived that can facilitate a learning-rate novelty based on homogeneity of the selected elements. The multiplet neuron equation provides a way to segment regularization timeframes and approaches.

The last decade has witnessed a boom of deep learning research and applications achieving state-of-the-art results in various domains. However, most advances have been established empirically, and their theoretical analysis remains lacking. One major issue is that our current interpretation of neural networks (NNs) as function approximators is too generic to support in-depth analysis. In this paper, we remedy this by proposing an alternative interpretation that identifies NNs as chain graphs (CGs) and feed-forward as an approximate inference procedure. The CG interpretation specifies the nature of each NN component within the rich theoretical framework of probabilistic graphical models, while at the same time remains general enough to cover real-world NNs with arbitrary depth, multi-branching and varied activations, as well as common structures including convolution / recurrent layers, residual block and dropout. We demonstrate with concrete examples that the CG interpretation can provide novel theoretical support and insights for various NN techniques, as well as derive new deep learning approaches such as the concept of partially collapsed feed-forward inference. It is thus a promising framework that deepens our understanding of neural networks and provides a coherent theoretical formulation for future deep learning research.

The Bayesian treatment of neural networks dictates that a prior distribution is specified over their weight and bias parameters. This poses a challenge because modern neural networks are characterized by a large number of parameters, and the choice of these priors has an uncontrolled effect on the induced functional prior, which is the distribution of the functions obtained by sampling the parameters from their prior distribution. We argue that this is a hugely limiting aspect of Bayesian deep learning, and this work tackles this limitation in a practical and effective way. Our proposal is to reason in terms of functional priors, which are easier to elicit, and to "tune" the priors of neural network parameters in a way that they reflect such functional priors. Gaussian processes offer a rigorous framework to define prior distributions over functions, and we propose a novel and robust framework to match their prior with the functional prior of neural networks based on the minimization of their Wasserstein distance. We provide vast experimental evidence that coupling these priors with scalable Markov chain Monte Carlo sampling offers systematically large performance improvements over alternative choices of priors and state-of-the-art approximate Bayesian deep learning approaches. We consider this work a considerable step in the direction of making the long-standing challenge of carrying out a fully Bayesian treatment of neural networks, including convolutional neural networks, a concrete possibility.

Normalization layers and activation functions are fundamental components in deep networks and typically co-locate with each other. Here we propose to design them using an automated approach. Instead of designing them separately, we unify them into a single tensor-to-tensor computation graph, and evolve its structure starting from basic mathematical functions. Examples of such mathematical functions are addition, multiplication and statistical moments. The use of low-level mathematical functions, in contrast to the use of high-level modules in mainstream NAS, leads to a highly sparse and large search space which can be challenging for search methods. To address the challenge, we develop efficient rejection protocols to quickly filter out candidate layers that do not work well. We also use multi-objective evolution to optimize each layer's performance across many architectures to prevent overfitting. Our method leads to the discovery of EvoNorms, a set of new normalization-activation layers with novel, and sometimes surprising structures that go beyond existing design patterns. For example, some EvoNorms do not assume that normalization and activation functions must be applied sequentially, nor need to center the feature maps, nor require explicit activation functions. Our experiments show that EvoNorms work well on image classification models including ResNets, MobileNets and EfficientNets but also transfer well to Mask R-CNN with FPN/SpineNet for instance segmentation and to BigGAN for image synthesis, outperforming BatchNorm and GroupNorm based layers in many cases.

Generative models in function spaces, situated at the intersection of generative modeling and operator learning, are attracting increasing attention due to their immense potential in diverse scientific and engineering applications. While functional generative models are theoretically domain- and discretization-agnostic, current implementations heavily rely on the Fourier Neural Operator (FNO), limiting their applicability to regular grids and rectangular domains. To overcome these critical limitations, we introduce the Mesh-Informed Neural Operator (MINO). By leveraging graph neural operators and cross-attention mechanisms, MINO offers a principled, domain- and discretization-agnostic backbone for generative modeling in function spaces. This advancement significantly expands the scope of such models to more diverse applications in generative, inverse, and regression tasks. Furthermore, MINO provides a unified perspective on integrating neural operators with general advanced deep learning architectures. Finally, we introduce a suite of standardized evaluation metrics that enable objective comparison of functional generative models, addressing another critical gap in the field.

The success of artificial neural networks (ANNs) hinges greatly on the judicious selection of an activation function, introducing non-linearity into network and enabling them to model sophisticated relationships in data. However, the search of activation functions has largely relied on empirical knowledge in the past, lacking theoretical guidance, which has hindered the identification of more effective activation functions. In this work, we offer a proper solution to such issue. Firstly, we theoretically demonstrate the existence of the worst activation function with boundary conditions (WAFBC) from the perspective of information entropy. Furthermore, inspired by the Taylor expansion form of information entropy functional, we propose the Entropy-based Activation Function Optimization (EAFO) methodology. EAFO methodology presents a novel perspective for designing static activation functions in deep neural networks and the potential of dynamically optimizing activation during iterative training. Utilizing EAFO methodology, we derive a novel activation function from ReLU, known as Correction Regularized ReLU (CRReLU). Experiments conducted with vision transformer and its variants on CIFAR-10, CIFAR-100 and ImageNet-1K datasets demonstrate the superiority of CRReLU over existing corrections of ReLU. Extensive empirical studies on task of large language model (LLM) fine-tuning, CRReLU exhibits superior performance compared to GELU, suggesting its broader potential for practical applications.

This paper does not introduce a novel method. Instead, it offers a fairer and more comprehensive comparison of KAN and MLP models across various tasks, including machine learning, computer vision, audio processing, natural language processing, and symbolic formula representation. Specifically, we control the number of parameters and FLOPs to compare the performance of KAN and MLP. Our main observation is that, except for symbolic formula representation tasks, MLP generally outperforms KAN. We also conduct ablation studies on KAN and find that its advantage in symbolic formula representation mainly stems from its B-spline activation function. When B-spline is applied to MLP, performance in symbolic formula representation significantly improves, surpassing or matching that of KAN. However, in other tasks where MLP already excels over KAN, B-spline does not substantially enhance MLP's performance. Furthermore, we find that KAN's forgetting issue is more severe than that of MLP in a standard class-incremental continual learning setting, which differs from the findings reported in the KAN paper. We hope these results provide insights for future research on KAN and other MLP alternatives. Project link: https://github.com/yu-rp/KANbeFair

Artificial neural networks are being proposed as models of parts of the brain. The networks are compared to recordings of biological neurons, and good performance in reproducing neural responses is considered to support the model's validity. A key question is how much this system identification approach tells us about brain computation. Does it validate one model architecture over another? We evaluate the most commonly used comparison techniques, such as a linear encoding model and centered kernel alignment, to correctly identify a model by replacing brain recordings with known ground truth models. System identification performance is quite variable; it also depends significantly on factors independent of the ground truth architecture, such as stimuli images. In addition, we show the limitations of using functional similarity scores in identifying higher-level architectural motifs.

TabPFN [Hollmann et al., 2023], a Transformer model pretrained to perform in-context learning on fresh tabular classification problems, was presented at the last ICLR conference. To better understand its behavior, we treat it as a black-box function approximator generator and observe its generated function approximations on a varied selection of training datasets. Exploring its learned inductive biases in this manner, we observe behavior that is at turns either brilliant or baffling. We conclude this post with thoughts on how these results might inform the development, evaluation, and application of prior-data fitted networks (PFNs) in the future.

The choice of activation functions in deep networks has a significant effect on the training dynamics and task performance. Currently, the most successful and widely-used activation function is the Rectified Linear Unit (ReLU). Although various hand-designed alternatives to ReLU have been proposed, none have managed to replace it due to inconsistent gains. In this work, we propose to leverage automatic search techniques to discover new activation functions. Using a combination of exhaustive and reinforcement learning-based search, we discover multiple novel activation functions. We verify the effectiveness of the searches by conducting an empirical evaluation with the best discovered activation function. Our experiments show that the best discovered activation function, f(x) = x cdot sigmoid(beta x), which we name Swish, tends to work better than ReLU on deeper models across a number of challenging datasets. For example, simply replacing ReLUs with Swish units improves top-1 classification accuracy on ImageNet by 0.9\% for Mobile NASNet-A and 0.6\% for Inception-ResNet-v2. The simplicity of Swish and its similarity to ReLU make it easy for practitioners to replace ReLUs with Swish units in any neural network.

We build a dual-way neural dictionary to retrieve words given definitions, and produce definitions for queried words. The model learns the two tasks simultaneously and handles unknown words via embeddings. It casts a word or a definition to the same representation space through a shared layer, then generates the other form in a multi-task fashion. Our method achieves promising automatic scores on previous benchmarks without extra resources. Human annotators prefer the model's outputs in both reference-less and reference-based evaluation, indicating its practicality. Analysis suggests that multiple objectives benefit learning.

In this manuscript, we show that any neural network with any activation function can be represented as a decision tree. The representation is equivalence and not an approximation, thus keeping the accuracy of the neural network exactly as is. We believe that this work provides better understanding of neural networks and paves the way to tackle their black-box nature. We share equivalent trees of some neural networks and show that besides providing interpretability, tree representation can also achieve some computational advantages for small networks. The analysis holds both for fully connected and convolutional networks, which may or may not also include skip connections and/or normalizations.

As soon as abstract mathematical computations were adapted to computation on digital computers, the problem of efficient representation, manipulation, and communication of the numerical values in those computations arose. Strongly related to the problem of numerical representation is the problem of quantization: in what manner should a set of continuous real-valued numbers be distributed over a fixed discrete set of numbers to minimize the number of bits required and also to maximize the accuracy of the attendant computations? This perennial problem of quantization is particularly relevant whenever memory and/or computational resources are severely restricted, and it has come to the forefront in recent years due to the remarkable performance of Neural Network models in computer vision, natural language processing, and related areas. Moving from floating-point representations to low-precision fixed integer values represented in four bits or less holds the potential to reduce the memory footprint and latency by a factor of 16x; and, in fact, reductions of 4x to 8x are often realized in practice in these applications. Thus, it is not surprising that quantization has emerged recently as an important and very active sub-area of research in the efficient implementation of computations associated with Neural Networks. In this article, we survey approaches to the problem of quantizing the numerical values in deep Neural Network computations, covering the advantages/disadvantages of current methods. With this survey and its organization, we hope to have presented a useful snapshot of the current research in quantization for Neural Networks and to have given an intelligent organization to ease the evaluation of future research in this area.

We propose Mish, a novel self-regularized non-monotonic activation function which can be mathematically defined as: f(x)=xtanh(softplus(x)). As activation functions play a crucial role in the performance and training dynamics in neural networks, we validated experimentally on several well-known benchmarks against the best combinations of architectures and activation functions. We also observe that data augmentation techniques have a favorable effect on benchmarks like ImageNet-1k and MS-COCO across multiple architectures. For example, Mish outperformed Leaky ReLU on YOLOv4 with a CSP-DarkNet-53 backbone on average precision (AP_{50}^{val}) by 2.1% in MS-COCO object detection and ReLU on ResNet-50 on ImageNet-1k in Top-1 accuracy by approx1% while keeping all other network parameters and hyperparameters constant. Furthermore, we explore the mathematical formulation of Mish in relation with the Swish family of functions and propose an intuitive understanding on how the first derivative behavior may be acting as a regularizer helping the optimization of deep neural networks. Code is publicly available at https://github.com/digantamisra98/Mish.

The purpose of this work is to contribute to the understanding and improvement of deep neural networks in the field of vocal quality. A neural network that predicts the perceptual assessment of overall severity of dysphonia in GRBAS scale is obtained. The design focuses on amplitude perturbations, frequency perturbations, and noise. Results are compared with performance of human raters on the same data. Both the precision and the mean absolute error of the neural network are close to human intra-rater performance, exceeding inter-rater performance.

Memory footprint is one of the main limiting factors for large neural network training. In backpropagation, one needs to store the input to each operation in the computational graph. Every modern neural network model has quite a few pointwise nonlinearities in its architecture, and such operation induces additional memory costs which -- as we show -- can be significantly reduced by quantization of the gradients. We propose a systematic approach to compute optimal quantization of the retained gradients of the pointwise nonlinear functions with only a few bits per each element. We show that such approximation can be achieved by computing optimal piecewise-constant approximation of the derivative of the activation function, which can be done by dynamic programming. The drop-in replacements are implemented for all popular nonlinearities and can be used in any existing pipeline. We confirm the memory reduction and the same convergence on several open benchmarks.

Neural network approaches for meta-learning distributions over functions have desirable properties such as increased flexibility and a reduced complexity of inference. Building on the successes of denoising diffusion models for generative modelling, we propose Neural Diffusion Processes (NDPs), a novel approach that learns to sample from a rich distribution over functions through its finite marginals. By introducing a custom attention block we are able to incorporate properties of stochastic processes, such as exchangeability, directly into the NDP's architecture. We empirically show that NDPs can capture functional distributions close to the true Bayesian posterior, demonstrating that they can successfully emulate the behaviour of Gaussian processes and surpass the performance of neural processes. NDPs enable a variety of downstream tasks, including regression, implicit hyperparameter marginalisation, non-Gaussian posterior prediction and global optimisation.

We study the class of location-scale or heteroscedastic noise models (LSNMs), in which the effect Y can be written as a function of the cause X and a noise source N independent of X, which may be scaled by a positive function g over the cause, i.e., Y = f(X) + g(X)N. Despite the generality of the model class, we show the causal direction is identifiable up to some pathological cases. To empirically validate these theoretical findings, we propose two estimators for LSNMs: an estimator based on (non-linear) feature maps, and one based on neural networks. Both model the conditional distribution of Y given X as a Gaussian parameterized by its natural parameters. When the feature maps are correctly specified, we prove that our estimator is jointly concave, and a consistent estimator for the cause-effect identification task. Although the the neural network does not inherit those guarantees, it can fit functions of arbitrary complexity, and reaches state-of-the-art performance across benchmarks.

When training or evaluating deep learning models, two essential parts are picking the proper loss function and deciding on performance metrics. In this paper, we provide a comprehensive overview of the most common loss functions and metrics used across many different types of deep learning tasks, from general tasks such as regression and classification to more specific tasks in Computer Vision and Natural Language Processing. We introduce the formula for each loss and metric, discuss their strengths and limitations, and describe how these methods can be applied to various problems within deep learning. This work can serve as a reference for researchers and practitioners in the field, helping them make informed decisions when selecting the most appropriate loss function and performance metrics for their deep learning projects.

This paper explores the task of translating natural language queries into regular expressions which embody their meaning. In contrast to prior work, the proposed neural model does not utilize domain-specific crafting, learning to translate directly from a parallel corpus. To fully explore the potential of neural models, we propose a methodology for collecting a large corpus of regular expression, natural language pairs. Our resulting model achieves a performance gain of 19.6% over previous state-of-the-art models.

Neural networks have a reputation for being better at solving statistical or approximate problems than at performing calculations or working with symbolic data. In this paper, we show that they can be surprisingly good at more elaborated tasks in mathematics, such as symbolic integration and solving differential equations. We propose a syntax for representing mathematical problems, and methods for generating large datasets that can be used to train sequence-to-sequence models. We achieve results that outperform commercial Computer Algebra Systems such as Matlab or Mathematica.

While multitask representation learning has become a popular approach in reinforcement learning (RL) to boost the sample efficiency, the theoretical understanding of why and how it works is still limited. Most previous analytical works could only assume that the representation function is already known to the agent or from linear function class, since analyzing general function class representation encounters non-trivial technical obstacles such as generalization guarantee, formulation of confidence bound in abstract function space, etc. However, linear-case analysis heavily relies on the particularity of linear function class, while real-world practice usually adopts general non-linear representation functions like neural networks. This significantly reduces its applicability. In this work, we extend the analysis to general function class representations. Specifically, we consider an agent playing M contextual bandits (or MDPs) concurrently and extracting a shared representation function phi from a specific function class Phi using our proposed Generalized Functional Upper Confidence Bound algorithm (GFUCB). We theoretically validate the benefit of multitask representation learning within general function class for bandits and linear MDP for the first time. Lastly, we conduct experiments to demonstrate the effectiveness of our algorithm with neural net representation.

Graph Neural Networks (GNNs) are neural models that leverage the dependency structure in graphical data via message passing among the graph nodes. GNNs have emerged as pivotal architectures in analyzing graph-structured data, and their expansive application in sensitive domains requires a comprehensive understanding of their decision-making processes -- necessitating a framework for GNN explainability. An explanation function for GNNs takes a pre-trained GNN along with a graph as input, to produce a `sufficient statistic' subgraph with respect to the graph label. A main challenge in studying GNN explainability is to provide fidelity measures that evaluate the performance of these explanation functions. This paper studies this foundational challenge, spotlighting the inherent limitations of prevailing fidelity metrics, including Fid_+, Fid_-, and Fid_Delta. Specifically, a formal, information-theoretic definition of explainability is introduced and it is shown that existing metrics often fail to align with this definition across various statistical scenarios. The reason is due to potential distribution shifts when subgraphs are removed in computing these fidelity measures. Subsequently, a robust class of fidelity measures are introduced, and it is shown analytically that they are resilient to distribution shift issues and are applicable in a wide range of scenarios. Extensive empirical analysis on both synthetic and real datasets are provided to illustrate that the proposed metrics are more coherent with gold standard metrics. The source code is available at https://trustai4s-lab.github.io/fidelity.

With the increasing number of new neural architecture designs and substantial existing neural architectures, it becomes difficult for the researchers to situate their contributions compared with existing neural architectures or establish the connections between their designs and other relevant ones. To discover similar neural architectures in an efficient and automatic manner, we define a new problem Neural Architecture Retrieval which retrieves a set of existing neural architectures which have similar designs to the query neural architecture. Existing graph pre-training strategies cannot address the computational graph in neural architectures due to the graph size and motifs. To fulfill this potential, we propose to divide the graph into motifs which are used to rebuild the macro graph to tackle these issues, and introduce multi-level contrastive learning to achieve accurate graph representation learning. Extensive evaluations on both human-designed and synthesized neural architectures demonstrate the superiority of our algorithm. Such a dataset which contains 12k real-world network architectures, as well as their embedding, is built for neural architecture retrieval.

As one of the energy-efficient alternatives of conventional neural networks (CNNs), spiking neural networks (SNNs) have gained more and more interest recently. To train the deep models, some effective batch normalization (BN) techniques are proposed in SNNs. All these BNs are suggested to be used after the convolution layer as usually doing in CNNs. However, the spiking neuron is much more complex with the spatio-temporal dynamics. The regulated data flow after the BN layer will be disturbed again by the membrane potential updating operation before the firing function, i.e., the nonlinear activation. Therefore, we advocate adding another BN layer before the firing function to normalize the membrane potential again, called MPBN. To eliminate the induced time cost of MPBN, we also propose a training-inference-decoupled re-parameterization technique to fold the trained MPBN into the firing threshold. With the re-parameterization technique, the MPBN will not introduce any extra time burden in the inference. Furthermore, the MPBN can also adopt the element-wised form, while these BNs after the convolution layer can only use the channel-wised form. Experimental results show that the proposed MPBN performs well on both popular non-spiking static and neuromorphic datasets. Our code is open-sourced at https://github.com/yfguo91/MPBN{MPBN}.

This study introduces BrainTransformers, an innovative Large Language Model (LLM) implemented using Spiking Neural Networks (SNN). Our key contributions include: (1) designing SNN-compatible Transformer components such as SNNMatmul, SNNSoftmax, and SNNSiLU; (2) implementing an SNN approximation of the SiLU activation function; and (3) developing a Synapsis module to simulate synaptic plasticity. Our 3-billion parameter model, BrainTransformers-3B-Chat, demonstrates competitive performance across various benchmarks, including MMLU (63.2), BBH (54.1), ARC-C (54.3), and GSM8K (76.3), while potentially offering improved energy efficiency and biological plausibility. The model employs a three-stage training approach, including SNN-specific neuronal synaptic plasticity training. This research opens new avenues for brain-like AI systems in natural language processing and neuromorphic computing. Future work will focus on hardware optimization, developing specialized SNN fine-tuning tools, and exploring practical applications in energy-efficient computing environments.

The activation function plays a crucial role in model optimisation, yet the optimal choice remains unclear. For example, the Sigmoid activation is the de-facto activation in balanced classification tasks, however, in imbalanced classification, it proves inappropriate due to bias towards frequent classes. In this work, we delve deeper in this phenomenon by performing a comprehensive statistical analysis in the classification and intermediate layers of both balanced and imbalanced networks and we empirically show that aligning the activation function with the data distribution, enhances the performance in both balanced and imbalanced tasks. To this end, we propose the Adaptive Parametric Activation (APA) function, a novel and versatile activation function that unifies most common activation functions under a single formula. APA can be applied in both intermediate layers and attention layers, significantly outperforming the state-of-the-art on several imbalanced benchmarks such as ImageNet-LT, iNaturalist2018, Places-LT, CIFAR100-LT and LVIS and balanced benchmarks such as ImageNet1K, COCO and V3DET. The code is available at https://github.com/kostas1515/AGLU.

Designing machine learning architectures for processing neural networks in their raw weight matrix form is a newly introduced research direction. Unfortunately, the unique symmetry structure of deep weight spaces makes this design very challenging. If successful, such architectures would be capable of performing a wide range of intriguing tasks, from adapting a pre-trained network to a new domain to editing objects represented as functions (INRs or NeRFs). As a first step towards this goal, we present here a novel network architecture for learning in deep weight spaces. It takes as input a concatenation of weights and biases of a pre-trained MLP and processes it using a composition of layers that are equivariant to the natural permutation symmetry of the MLP's weights: Changing the order of neurons in intermediate layers of the MLP does not affect the function it represents. We provide a full characterization of all affine equivariant and invariant layers for these symmetries and show how these layers can be implemented using three basic operations: pooling, broadcasting, and fully connected layers applied to the input in an appropriate manner. We demonstrate the effectiveness of our architecture and its advantages over natural baselines in a variety of learning tasks.

Neural network training relies on our ability to find "good" minimizers of highly non-convex loss functions. It is well-known that certain network architecture designs (e.g., skip connections) produce loss functions that train easier, and well-chosen training parameters (batch size, learning rate, optimizer) produce minimizers that generalize better. However, the reasons for these differences, and their effects on the underlying loss landscape, are not well understood. In this paper, we explore the structure of neural loss functions, and the effect of loss landscapes on generalization, using a range of visualization methods. First, we introduce a simple "filter normalization" method that helps us visualize loss function curvature and make meaningful side-by-side comparisons between loss functions. Then, using a variety of visualizations, we explore how network architecture affects the loss landscape, and how training parameters affect the shape of minimizers.

With the growing interest in large language models, the need for evaluating the quality of machine text compared to reference (typically human-generated) text has become focal attention. Most recent works focus either on task-specific evaluation metrics or study the properties of machine-generated text captured by the existing metrics. In this work, we propose a new evaluation scheme to model human judgments in 7 NLP tasks, based on the fine-grained mismatches between a pair of texts. Inspired by the recent efforts in several NLP tasks for fine-grained evaluation, we introduce a set of 13 mismatch error types such as spatial/geographic errors, entity errors, etc, to guide the model for better prediction of human judgments. We propose a neural framework for evaluating machine texts that uses these mismatch error types as auxiliary tasks and re-purposes the existing single-number evaluation metrics as additional scalar features, in addition to textual features extracted from the machine and reference texts. Our experiments reveal key insights about the existing metrics via the mismatch errors. We show that the mismatch errors between the sentence pairs on the held-out datasets from 7 NLP tasks align well with the human evaluation.

Our understanding of the generalization capabilities of neural networks (NNs) is still incomplete. Prevailing explanations are based on implicit biases of gradient descent (GD) but they cannot account for the capabilities of models from gradient-free methods nor the simplicity bias recently observed in untrained networks. This paper seeks other sources of generalization in NNs. Findings. To understand the inductive biases provided by architectures independently from GD, we examine untrained, random-weight networks. Even simple MLPs show strong inductive biases: uniform sampling in weight space yields a very biased distribution of functions in terms of complexity. But unlike common wisdom, NNs do not have an inherent "simplicity bias". This property depends on components such as ReLUs, residual connections, and layer normalizations. Alternative architectures can be built with a bias for any level of complexity. Transformers also inherit all these properties from their building blocks. Implications. We provide a fresh explanation for the success of deep learning independent from gradient-based training. It points at promising avenues for controlling the solutions implemented by trained models.

A retrieval model should not only interpolate the training data but also extrapolate well to the queries that are different from the training data. While neural retrieval models have demonstrated impressive performance on ad-hoc search benchmarks, we still know little about how they perform in terms of interpolation and extrapolation. In this paper, we demonstrate the importance of separately evaluating the two capabilities of neural retrieval models. Firstly, we examine existing ad-hoc search benchmarks from the two perspectives. We investigate the distribution of training and test data and find a considerable overlap in query entities, query intent, and relevance labels. This finding implies that the evaluation on these test sets is biased toward interpolation and cannot accurately reflect the extrapolation capacity. Secondly, we propose a novel evaluation protocol to separately evaluate the interpolation and extrapolation performance on existing benchmark datasets. It resamples the training and test data based on query similarity and utilizes the resampled dataset for training and evaluation. Finally, we leverage the proposed evaluation protocol to comprehensively revisit a number of widely-adopted neural retrieval models. Results show models perform differently when moving from interpolation to extrapolation. For example, representation-based retrieval models perform almost as well as interaction-based retrieval models in terms of interpolation but not extrapolation. Therefore, it is necessary to separately evaluate both interpolation and extrapolation performance and the proposed resampling method serves as a simple yet effective evaluation tool for future IR studies.

State-of-the-art systems neuroscience experiments yield large-scale multimodal data, and these data sets require new tools for analysis. Inspired by the success of large pretrained models in vision and language domains, we reframe the analysis of large-scale, cellular-resolution neuronal spiking data into an autoregressive spatiotemporal generation problem. Neuroformer is a multimodal, multitask generative pretrained transformer (GPT) model that is specifically designed to handle the intricacies of data in systems neuroscience. It scales linearly with feature size, can process an arbitrary number of modalities, and is adaptable to downstream tasks, such as predicting behavior. We first trained Neuroformer on simulated datasets, and found that it both accurately predicted simulated neuronal circuit activity, and also intrinsically inferred the underlying neural circuit connectivity, including direction. When pretrained to decode neural responses, the model predicted the behavior of a mouse with only few-shot fine-tuning, suggesting that the model begins learning how to do so directly from the neural representations themselves, without any explicit supervision. We used an ablation study to show that joint training on neuronal responses and behavior boosted performance, highlighting the model's ability to associate behavioral and neural representations in an unsupervised manner. These findings show that Neuroformer can analyze neural datasets and their emergent properties, informing the development of models and hypotheses associated with the brain.

Deep Learning has revolutionized vision via convolutional neural networks (CNNs) and natural language processing via recurrent neural networks (RNNs). However, success stories of Deep Learning with standard feed-forward neural networks (FNNs) are rare. FNNs that perform well are typically shallow and, therefore cannot exploit many levels of abstract representations. We introduce self-normalizing neural networks (SNNs) to enable high-level abstract representations. While batch normalization requires explicit normalization, neuron activations of SNNs automatically converge towards zero mean and unit variance. The activation function of SNNs are "scaled exponential linear units" (SELUs), which induce self-normalizing properties. Using the Banach fixed-point theorem, we prove that activations close to zero mean and unit variance that are propagated through many network layers will converge towards zero mean and unit variance -- even under the presence of noise and perturbations. This convergence property of SNNs allows to (1) train deep networks with many layers, (2) employ strong regularization, and (3) to make learning highly robust. Furthermore, for activations not close to unit variance, we prove an upper and lower bound on the variance, thus, vanishing and exploding gradients are impossible. We compared SNNs on (a) 121 tasks from the UCI machine learning repository, on (b) drug discovery benchmarks, and on (c) astronomy tasks with standard FNNs and other machine learning methods such as random forests and support vector machines. SNNs significantly outperformed all competing FNN methods at 121 UCI tasks, outperformed all competing methods at the Tox21 dataset, and set a new record at an astronomy data set. The winning SNN architectures are often very deep. Implementations are available at: github.com/bioinf-jku/SNNs.

In this paper, we introduce BSRBF-KAN, a Kolmogorov Arnold Network (KAN) that combines B-splines and radial basis functions (RBFs) to fit input vectors during data training. We perform experiments with BSRBF-KAN, multi-layer perception (MLP), and other popular KANs, including EfficientKAN, FastKAN, FasterKAN, and GottliebKAN over the MNIST and Fashion-MNIST datasets. BSRBF-KAN shows stability in 5 training runs with a competitive average accuracy of 97.55% on MNIST and 89.33% on Fashion-MNIST and obtains convergence better than other networks. We expect BSRBF-KAN to open many combinations of mathematical functions to design KANs. Our repo is publicly available at: https://github.com/hoangthangta/BSRBF_KAN.

Large Language Models (LLMs) are often described as being instances of foundation models - that is, models that transfer strongly across various tasks and conditions in few-show or zero-shot manner, while exhibiting scaling laws that predict function improvement when increasing the pre-training scale. These claims of excelling in different functions and tasks rely on measurements taken across various sets of standardized benchmarks showing high scores for such models. We demonstrate here a dramatic breakdown of function and reasoning capabilities of state-of-the-art models trained at the largest available scales which claim strong function, using a simple, short, conventional common sense problem formulated in concise natural language, easily solvable by humans. The breakdown is dramatic, as models also express strong overconfidence in their wrong solutions, while providing often non-sensical "reasoning"-like explanations akin to confabulations to justify and backup the validity of their clearly failed responses, making them sound plausible. Various standard interventions in an attempt to get the right solution, like various type of enhanced prompting, or urging the models to reconsider the wrong solutions again by multi step re-evaluation, fail. We take these initial observations to the scientific and technological community to stimulate urgent re-assessment of the claimed capabilities of current generation of LLMs, Such re-assessment also requires common action to create standardized benchmarks that would allow proper detection of such basic reasoning deficits that obviously manage to remain undiscovered by current state-of-the-art evaluation procedures and benchmarks. Code for reproducing experiments in the paper and raw experiments data can be found at https://github.com/LAION-AI/AIW

It is often useful to compactly summarize important properties of model parameters and training data so that they can be used later without storing and/or iterating over the entire dataset. As a specific case, we consider estimating the Function Space Distance (FSD) over a training set, i.e. the average discrepancy between the outputs of two neural networks. We propose a Linearized Activation Function TRick (LAFTR) and derive an efficient approximation to FSD for ReLU neural networks. The key idea is to approximate the architecture as a linear network with stochastic gating. Despite requiring only one parameter per unit of the network, our approach outcompetes other parametric approximations with larger memory requirements. Applied to continual learning, our parametric approximation is competitive with state-of-the-art nonparametric approximations, which require storing many training examples. Furthermore, we show its efficacy in estimating influence functions accurately and detecting mislabeled examples without expensive iterations over the entire dataset.

We report the presence of a simple neural mechanism that represents an input-output function as a vector within autoregressive transformer language models (LMs). Using causal mediation analysis on a diverse range of in-context-learning (ICL) tasks, we find that a small number attention heads transport a compact representation of the demonstrated task, which we call a function vector (FV). FVs are robust to changes in context, i.e., they trigger execution of the task on inputs such as zero-shot and natural text settings that do not resemble the ICL contexts from which they are collected. We test FVs across a range of tasks, models, and layers and find strong causal effects across settings in middle layers. We investigate the internal structure of FVs and find while that they often contain information that encodes the output space of the function, this information alone is not sufficient to reconstruct an FV. Finally, we test semantic vector composition in FVs, and find that to some extent they can be summed to create vectors that trigger new complex tasks. Taken together, our findings suggest that LLMs contain internal abstractions of general-purpose functions that can be invoked in a variety of contexts.

It is desirable for statistical models to detect signals of interest independently of their position. If the data is generated by some smooth process, this additional structure should be taken into account. We introduce a new class of neural networks that are shift invariant and preserve smoothness of the data: functional neural networks (FNNs). For this, we use methods from functional data analysis (FDA) to extend multi-layer perceptrons and convolutional neural networks to functional data. We propose different model architectures, show that the models outperform a benchmark model from FDA in terms of accuracy and successfully use FNNs to classify electroencephalography (EEG) data.

The out-of-distribution (OOD) problem generally arises when neural networks encounter data that significantly deviates from the training data distribution, i.e., in-distribution (InD). In this paper, we study the OOD problem from a neuron activation view. We first formulate neuron activation states by considering both the neuron output and its influence on model decisions. Then, to characterize the relationship between neurons and OOD issues, we introduce the neuron activation coverage (NAC) -- a simple measure for neuron behaviors under InD data. Leveraging our NAC, we show that 1) InD and OOD inputs can be largely separated based on the neuron behavior, which significantly eases the OOD detection problem and beats the 21 previous methods over three benchmarks (CIFAR-10, CIFAR-100, and ImageNet-1K). 2) a positive correlation between NAC and model generalization ability consistently holds across architectures and datasets, which enables a NAC-based criterion for evaluating model robustness. Compared to prevalent InD validation criteria, we show that NAC not only can select more robust models, but also has a stronger correlation with OOD test performance.

Diagrams matter. Unfortunately, the deep learning community has no standard method for diagramming architectures. The current combination of linear algebra notation and ad-hoc diagrams fails to offer the necessary precision to understand architectures in all their detail. However, this detail is critical for faithful implementation, mathematical analysis, further innovation, and ethical assurances. I present neural circuit diagrams, a graphical language tailored to the needs of communicating deep learning architectures. Neural circuit diagrams naturally keep track of the changing arrangement of data, precisely show how operations are broadcast over axes, and display the critical parallel behavior of linear operations. A lingering issue with existing diagramming methods is the inability to simultaneously express the detail of axes and the free arrangement of data, which neural circuit diagrams solve. Their compositional structure is analogous to code, creating a close correspondence between diagrams and implementation. In this work, I introduce neural circuit diagrams for an audience of machine learning researchers. After introducing neural circuit diagrams, I cover a host of architectures to show their utility and breed familiarity. This includes the transformer architecture, convolution (and its difficult-to-explain extensions), residual networks, the U-Net, and the vision transformer. I include a Jupyter notebook that provides evidence for the close correspondence between diagrams and code. Finally, I examine backpropagation using neural circuit diagrams. I show their utility in providing mathematical insight and analyzing algorithms' time and space complexities.

We present NNN, an experimental Transformer-based neural network approach to marketing measurement. Unlike Marketing Mix Models (MMMs) which rely on scalar inputs and parametric decay functions, NNN uses rich embeddings to capture both quantitative and qualitative aspects of marketing and organic channels (e.g., search queries, ad creatives). This, combined with its attention mechanism, potentially enables NNN to model complex interactions, capture long-term effects, and improve sales attribution accuracy. We show that L1 regularization permits the use of such expressive models in typical data-constrained settings. Evaluating NNN on simulated and real-world data demonstrates its efficacy, particularly through considerable improvement in predictive power. In addition to marketing measurement, the NNN framework can provide valuable, complementary insights through model probing, such as evaluating keyword or creative effectiveness.

In this work, we present a network-specific approach for predicting brain responses to complex multimodal movies, leveraging the Yeo 7-network parcellation of the Schaefer atlas. Rather than treating the brain as a homogeneous system, we grouped the seven functional networks into four clusters and trained separate multi-subject, multi-layer perceptron (MLP) models for each. This architecture supports cluster-specific optimization and adaptive memory modeling, allowing each model to adjust temporal dynamics and modality weighting based on the functional role of its target network. Our results demonstrate that this clustered strategy significantly enhances prediction accuracy across the 1,000 cortical regions of the Schaefer atlas. The final model achieved an eighth-place ranking in the Algonauts Project 2025 Challenge, with out-of-distribution (OOD) correlation scores nearly double those of the baseline model used in the selection phase. Code is available at https://github.com/Corsi01/algo2025.

Neural Memory Networks (NMNs) have received increased attention in recent years compared to deep architectures that use a constrained memory. Despite their new appeal, the success of NMNs hinges on the ability of the gradient-based optimiser to perform incremental training of the NMN controllers, determining how to leverage their high capacity for knowledge retrieval. This means that while excellent performance can be achieved when the training data is consistent and well distributed, rare data samples are hard to learn from as the controllers fail to incorporate them effectively during model training. Drawing inspiration from the human cognition process, in particular the utilisation of neuromodulators in the human brain, we propose to decouple the learning process of the NMN controllers to allow them to achieve flexible, rapid adaptation in the presence of new information. This trait is highly beneficial for meta-learning tasks where the memory controllers must quickly grasp abstract concepts in the target domain, and adapt stored knowledge. This allows the NMN controllers to quickly determine which memories are to be retained and which are to be erased, and swiftly adapt their strategy to the new task at hand. Through both quantitative and qualitative evaluations on multiple public benchmarks, including classification and regression tasks, we demonstrate the utility of the proposed approach. Our evaluations not only highlight the ability of the proposed NMN architecture to outperform the current state-of-the-art methods, but also provide insights on how the proposed augmentations help achieve such superior results. In addition, we demonstrate the practical implications of the proposed learning strategy, where the feedback path can be shared among multiple neural memory networks as a mechanism for knowledge sharing.

Well-known activation functions like ReLU or Leaky ReLU are non-differentiable at the origin. Over the years, many smooth approximations of ReLU have been proposed using various smoothing techniques. We propose new smooth approximations of a non-differentiable activation function by convolving it with approximate identities. In particular, we present smooth approximations of Leaky ReLU and show that they outperform several well-known activation functions in various datasets and models. We call this function Smooth Activation Unit (SAU). Replacing ReLU by SAU, we get 5.12% improvement with ShuffleNet V2 (2.0x) model on CIFAR100 dataset.

Recently, influence functions present an apparatus for achieving explainability for deep neural models by quantifying the perturbation of individual train instances that might impact a test prediction. Our objectives in this paper are twofold. First we incorporate influence functions as a feedback into the model to improve its performance. Second, in a dataset extension exercise, using influence functions to automatically identify data points that have been initially `silver' annotated by some existing method and need to be cross-checked (and corrected) by annotators to improve the model performance. To meet these objectives, in this paper, we introduce InfFeed, which uses influence functions to compute the influential instances for a target instance. Toward the first objective, we adjust the label of the target instance based on its influencer(s) label. In doing this, InfFeed outperforms the state-of-the-art baselines (including LLMs) by a maximum macro F1-score margin of almost 4% for hate speech classification, 3.5% for stance classification, and 3% for irony and 2% for sarcasm detection. Toward the second objective we show that manually re-annotating only those silver annotated data points in the extension set that have a negative influence can immensely improve the model performance bringing it very close to the scenario where all the data points in the extension set have gold labels. This allows for huge reduction of the number of data points that need to be manually annotated since out of the silver annotated extension dataset, the influence function scheme picks up ~1/1000 points that need manual correction.

Natural language is an appealing medium for explaining how large language models process and store information, but evaluating the faithfulness of such explanations is challenging. To help address this, we develop two modes of evaluation for natural language explanations that claim individual neurons represent a concept in a text input. In the observational mode, we evaluate claims that a neuron a activates on all and only input strings that refer to a concept picked out by the proposed explanation E. In the intervention mode, we construe E as a claim that the neuron a is a causal mediator of the concept denoted by E. We apply our framework to the GPT-4-generated explanations of GPT-2 XL neurons of Bills et al. (2023) and show that even the most confident explanations have high error rates and little to no causal efficacy. We close the paper by critically assessing whether natural language is a good choice for explanations and whether neurons are the best level of analysis.

We introduce Functional Diffusion Processes (FDPs), which generalize score-based diffusion models to infinite-dimensional function spaces. FDPs require a new mathematical framework to describe the forward and backward dynamics, and several extensions to derive practical training objectives. These include infinite-dimensional versions of Girsanov theorem, in order to be able to compute an ELBO, and of the sampling theorem, in order to guarantee that functional evaluations in a countable set of points are equivalent to infinite-dimensional functions. We use FDPs to build a new breed of generative models in function spaces, which do not require specialized network architectures, and that can work with any kind of continuous data. Our results on real data show that FDPs achieve high-quality image generation, using a simple MLP architecture with orders of magnitude fewer parameters than existing diffusion models.

We present a neural network architecture designed to naturally learn a positional embedding and overcome the spectral bias towards lower frequencies faced by conventional implicit neural representation networks. Our proposed architecture, SPDER, is a simple MLP that uses an activation function composed of a sinusoidal multiplied by a sublinear function, called the damping function. The sinusoidal enables the network to automatically learn the positional embedding of an input coordinate while the damping passes on the actual coordinate value by preventing it from being projected down to within a finite range of values. Our results indicate that SPDERs speed up training by 10x and converge to losses 1,500-50,000x lower than that of the state-of-the-art for image representation. SPDER is also state-of-the-art in audio representation. The superior representation capability allows SPDER to also excel on multiple downstream tasks such as image super-resolution and video frame interpolation. We provide intuition as to why SPDER significantly improves fitting compared to that of other INR methods while requiring no hyperparameter tuning or preprocessing.

Inspired by the Kolmogorov-Arnold representation theorem, we propose Kolmogorov-Arnold Networks (KANs) as promising alternatives to Multi-Layer Perceptrons (MLPs). While MLPs have fixed activation functions on nodes ("neurons"), KANs have learnable activation functions on edges ("weights"). KANs have no linear weights at all -- every weight parameter is replaced by a univariate function parametrized as a spline. We show that this seemingly simple change makes KANs outperform MLPs in terms of accuracy and interpretability. For accuracy, much smaller KANs can achieve comparable or better accuracy than much larger MLPs in data fitting and PDE solving. Theoretically and empirically, KANs possess faster neural scaling laws than MLPs. For interpretability, KANs can be intuitively visualized and can easily interact with human users. Through two examples in mathematics and physics, KANs are shown to be useful collaborators helping scientists (re)discover mathematical and physical laws. In summary, KANs are promising alternatives for MLPs, opening opportunities for further improving today's deep learning models which rely heavily on MLPs.

The ability to control for the kinds of information encoded in neural representation has a variety of use cases, especially in light of the challenge of interpreting these models. We present Iterative Null-space Projection (INLP), a novel method for removing information from neural representations. Our method is based on repeated training of linear classifiers that predict a certain property we aim to remove, followed by projection of the representations on their null-space. By doing so, the classifiers become oblivious to that target property, making it hard to linearly separate the data according to it. While applicable for multiple uses, we evaluate our method on bias and fairness use-cases, and show that our method is able to mitigate bias in word embeddings, as well as to increase fairness in a setting of multi-class classification.

Sparse Neural Networks (SNNs) can potentially demonstrate similar performance to their dense counterparts while saving significant energy and memory at inference. However, the accuracy drop incurred by SNNs, especially at high pruning ratios, can be an issue in critical deployment conditions. While recent works mitigate this issue through sophisticated pruning techniques, we shift our focus to an overlooked factor: hyperparameters and activation functions. Our analyses have shown that the accuracy drop can additionally be attributed to (i) Using ReLU as the default choice for activation functions unanimously, and (ii) Fine-tuning SNNs with the same hyperparameters as dense counterparts. Thus, we focus on learning a novel way to tune activation functions for sparse networks and combining these with a separate hyperparameter optimization (HPO) regime for sparse networks. By conducting experiments on popular DNN models (LeNet-5, VGG-16, ResNet-18, and EfficientNet-B0) trained on MNIST, CIFAR-10, and ImageNet-16 datasets, we show that the novel combination of these two approaches, dubbed Sparse Activation Function Search, short: SAFS, results in up to 15.53%, 8.88%, and 6.33% absolute improvement in the accuracy for LeNet-5, VGG-16, and ResNet-18 over the default training protocols, especially at high pruning ratios. Our code can be found at https://github.com/automl/SAFS

In natural language processing, a recently popular line of work explores how to best report the experimental results of neural networks. One exemplar publication, titled "Show Your Work: Improved Reporting of Experimental Results," advocates for reporting the expected validation effectiveness of the best-tuned model, with respect to the computational budget. In the present work, we critically examine this paper. As far as statistical generalizability is concerned, we find unspoken pitfalls and caveats with this approach. We analytically show that their estimator is biased and uses error-prone assumptions. We find that the estimator favors negative errors and yields poor bootstrapped confidence intervals. We derive an unbiased alternative and bolster our claims with empirical evidence from statistical simulation. Our codebase is at http://github.com/castorini/meanmax.

Neural networks are a powerful class of nonlinear functions that can be trained end-to-end on various applications. While the over-parametrization nature in many neural networks renders the ability to fit complex functions and the strong representation power to handle challenging tasks, it also leads to highly correlated neurons that can hurt the generalization ability and incur unnecessary computation cost. As a result, how to regularize the network to avoid undesired representation redundancy becomes an important issue. To this end, we draw inspiration from a well-known problem in physics -- Thomson problem, where one seeks to find a state that distributes N electrons on a unit sphere as evenly as possible with minimum potential energy. In light of this intuition, we reduce the redundancy regularization problem to generic energy minimization, and propose a minimum hyperspherical energy (MHE) objective as generic regularization for neural networks. We also propose a few novel variants of MHE, and provide some insights from a theoretical point of view. Finally, we apply neural networks with MHE regularization to several challenging tasks. Extensive experiments demonstrate the effectiveness of our intuition, by showing the superior performance with MHE regularization.

Deep learning sometimes appears to work in unexpected ways. In pursuit of a deeper understanding of its surprising behaviors, we investigate the utility of a simple yet accurate model of a trained neural network consisting of a sequence of first-order approximations telescoping out into a single empirically operational tool for practical analysis. Across three case studies, we illustrate how it can be applied to derive new empirical insights on a diverse range of prominent phenomena in the literature -- including double descent, grokking, linear mode connectivity, and the challenges of applying deep learning on tabular data -- highlighting that this model allows us to construct and extract metrics that help predict and understand the a priori unexpected performance of neural networks. We also demonstrate that this model presents a pedagogical formalism allowing us to isolate components of the training process even in complex contemporary settings, providing a lens to reason about the effects of design choices such as architecture & optimization strategy, and reveals surprising parallels between neural network learning and gradient boosting.